1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C31H30F4N4O5S/c1-17-36-26-16-21(12-14-27(26)38(17)2)45(43,44)39(3)20-10-7-18(8-11-20)22-5-4-6-23(28(22)30(41)42)29(40)37-25-13-9-19(15-24(25)32)31(33,34)35/h7-16,22-23,28H,4-6H2,1-3H3,(H,37,40)(H,41,42)/t22-,23-,28-/m1/s1

2.1.3 InChI Key

CPNRNECAIBPHJF-MVOZIGHISA-N

2.2 Other Identifiers

2.2.1 UNII

S38AE44HWC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3064599-36-3

2. Orb2945994

3. Schembl31195083

4. Ex-a12462

5. At48466

6. Gsk4418959

7. Gsk4418959 (ide275)

8. (1r,2r,6s)-2-((2-fluoro-4-(trifluoromethyl)phenyl)carbamoyl)-6-(4-((n,1,2-trimethyl-1h-benzo[d]imidazole)-5-sulfonamido)phenyl)cyclohexane-1-carboxylic Acid

9. (1r,2s,6r)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic Acid

10. 2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic Acid, (1r,2s,6r)-

2.4 Create Date

2024-12-18

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₀F₄N₄O₅S
Molecular Weight	646.7 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	130
Heavy Atom Count	45
Formal Charge	0
Complexity	1180
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

S38AE44Hwc

S38AE44Hwc

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