1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

2.1.3 InChI Key

VTGXLCZUWFYELR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=C(C1)C(=O)O)C(=O)NC2=C(C=C(C=C2F)C3=CC(=CC=C3)OC(F)(F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl157105

2. 2-([[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino]carbonyl)cyclopent-1-ene-1-carboxylic Acid

3. 2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic Acid

4. Schembl249081

5. Bdbm15343

6. Db07975

7. Q27097205

8. 2-[3,5-difluoro-3'-(trifluoromethoxy)-4-biphenylylcarbamoyl]-1-cyclopentene-1-carboxylic Acid

9. 2-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic Acid

10. Ilb

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₄F₅NO₄
Molecular Weight	427.3 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	427.08429874 g/mol
Monoisotopic Mass	427.08429874 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	683
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	1

ILB

ILB

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