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

C31H29F5N4O3S — CID 172618616

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

(1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618616) has the molecular formula C31H29F5N4O3S and a molecular weight of 632.66 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 172618616
• Molecular Formula: C31H29F5N4O3S
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.19
• IUPAC Name: (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc2c(F)c(SN(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)ccc2n1C
• InChI: InChI=1S/C31H29F5N4O3S/c1-16-37-28-24(39(16)2)13-14-25(27(28)33)44-40(3)19-10-7-17(8-11-19)20-5-4-6-21(26(20)30(42)43)29(41)38-23-12-9-18(15-22(23)32)31(34,35)36/h7-15,20-21,26H,4-6H2,1-3H3,(H,38,41)(H,42,43)/t20-,21-,26-/m1/s1
• InChIKey: SZFKIWUKMKFWLF-IPVFLDMMSA-N
• XLogP: 7.55
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618616) is (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc2c(F)c(SN(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)ccc2n1C.

What is the InChIKey of (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is SZFKIWUKMKFWLF-IPVFLDMMSA-N. The full InChI is InChI=1S/C31H29F5N4O3S/c1-16-37-28-24(39(16)2)13-14-25(27(28)33)44-40(3)19-10-7-17(8-11-19)20-5-4-6-21(26(20)30(42)43)29(41)38-23-12-9-18(15-22(23)32)31(34,35)36/h7-15,20-21,26H,4-6H2,1-3H3,(H,38,41)(H,42,43)/t20-,21-,26-/m1/s1.

What are the key properties of (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

(1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 632.66 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).