4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate

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Also known as: 1034975-62-6, 4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-n-(tetrahydro-2h-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate, 4-(4-methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoicacidtrifluoroacetate, 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid, Starbld0024908, Schembl591601

Molecular Formula

C₂₁H₂₅F₆N₃O₆

Molecular Weight

529.4 g/mol

InChI Key

JKABYDPZTNAPTE-UHFFFAOYSA-N

1 2D Structure

CAS 1034975-62-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)

2.1.3 InChI Key

JKABYDPZTNAPTE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)N(C3CCOCC3)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1034975-62-6

2. 4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-n-(tetrahydro-2h-pyran-4-yl)acetamido)benzoic Acid 2,2,2-trifluoroacetate

3. 4-(4-methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoicacidtrifluoroacetate

4. 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic Acid;2,2,2-trifluoroacetic Acid

5. Starbld0024908

6. Schembl591601

7. Ac8998

8. Mfcd28137881

9. 4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic Acid Trifluoroacetate

10. Bs-46995

11. Da-23180

12. Sy253267

13. 4-(4-methyl-piperazin-1-yl)-2-[(tetrahydro-pyran-4-yl)-(2,2,2-trifluoro-acetyl)-amino]-benzoic Acid Trifluoroacetate

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅F₆N₃O₆
Molecular Weight	529.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Exact Mass	529.16475450 g/mol
Monoisotopic Mass	529.16475450 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	673
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2