cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

C39H46F5N5O3S — CID 172618452

About cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (PubChem CID 172618452) has the molecular formula C39H46F5N5O3S and a molecular weight of 759.89 g/mol. Its IUPAC name is cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.

Molecular Properties

• Compound Name: cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
• PubChem CID: 172618452
• Molecular Formula: C39H46F5N5O3S
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.32
• IUPAC Name: cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
• SMILES: CC.Cc1nc2cc(SN(C)c3ccc([C@@H]4CC(N5CC6(F)CC5C6)C[C@H](C)C4C(=O)O)cc3)ccc2n1C.O=CNc1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C29H35FN4O2S.C8H5F4NO.C2H6/c1-17-11-21(34-16-29(30)14-22(34)15-29)12-24(27(17)28(35)36)19-5-7-20(8-6-19)33(4)37-23-9-10-26-25(13-23)31-18(2)32(26)3;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14;1-2/h5-10,13,17,21-22,24,27H,11-12,14-16H2,1-4H3,(H,35,36);1-4H,(H,13,14);1-2H3/t17-,21?,22?,24-,27?,29?;;/m0../s1
• InChIKey: LJUFDDFFJXNYEE-VRJZJFNUSA-N
• XLogP: 9.23
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?

The IUPAC name of cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (CID 172618452) is cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.

What is the SMILES notation for cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?

The canonical SMILES for cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is CC.Cc1nc2cc(SN(C)c3ccc([C@@H]4CC(N5CC6(F)CC5C6)C[C@H](C)C4C(=O)O)cc3)ccc2n1C.O=CNc1ccc(C(F)(F)F)cc1F.

What is the InChIKey of cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?

The InChIKey is LJUFDDFFJXNYEE-VRJZJFNUSA-N. The full InChI is InChI=1S/C29H35FN4O2S.C8H5F4NO.C2H6/c1-17-11-21(34-16-29(30)14-22(34)15-29)12-24(27(17)28(35)36)19-5-7-20(8-6-19)33(4)37-23-9-10-26-25(13-23)31-18(2)32(26)3;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14;1-2/h5-10,13,17,21-22,24,27H,11-12,14-16H2,1-4H3,(H,35,36);1-4H,(H,13,14);1-2H3/t17-,21?,22?,24-,27?,29?;;/m0../s1.

What are the key properties of cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?

cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide has a molecular weight of 759.89 g/mol, XLogP of 9.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,6S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-6-methylcyclohexane-1-carboxylic acid;ethane;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 172618452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).