(1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine

C40H55F4N5O6S — CID 172618388

About (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine

(1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine (PubChem CID 172618388) has the molecular formula C40H55F4N5O6S and a molecular weight of 809.97 g/mol. Its IUPAC name is (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine
• PubChem CID: 172618388
• Molecular Formula: C40H55F4N5O6S
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.38
• IUPAC Name: (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine
• SMILES: CC.CC.CC(=O)N(C)[C@@H]1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C(C=O)[C@H](c2ccc(-c3ccc4c(c3)nc(C)n4C)cc2)C1.CNS.CO.O=CO
• InChI: InChI=1S/C33H32F4N4O3.2C2H6.CH5NS.CH2O2.CH4O/c1-18-38-30-13-22(9-12-31(30)40(18)3)20-5-7-21(8-6-20)25-15-24(41(4)19(2)43)16-26(27(25)17-42)32(44)39-29-11-10-23(14-28(29)34)33(35,36)37;2*1-2;1-2-3;2-1-3;1-2/h5-14,17,24-27H,15-16H2,1-4H3,(H,39,44);2*1-2H3;2-3H,1H3;1H,(H,2,3);2H,1H3/t24-,25-,26-,27?;;;;;/m0...../s1
• InChIKey: SPUIKUUFSCSFJJ-WIWWABMRSA-N
• XLogP: 7.91
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine?

The IUPAC name of (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine (CID 172618388) is (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine.

What is the SMILES notation for (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine?

The canonical SMILES for (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine is CC.CC.CC(=O)N(C)[C@@H]1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C(C=O)[C@H](c2ccc(-c3ccc4c(c3)nc(C)n4C)cc2)C1.CNS.CO.O=CO.

What is the InChIKey of (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine?

The InChIKey is SPUIKUUFSCSFJJ-WIWWABMRSA-N. The full InChI is InChI=1S/C33H32F4N4O3.2C2H6.CH5NS.CH2O2.CH4O/c1-18-38-30-13-22(9-12-31(30)40(18)3)20-5-7-21(8-6-20)25-15-24(41(4)19(2)43)16-26(27(25)17-42)32(44)39-29-11-10-23(14-28(29)34)33(35,36)37;2*1-2;1-2-3;2-1-3;1-2/h5-14,17,24-27H,15-16H2,1-4H3,(H,39,44);2*1-2H3;2-3H,1H3;1H,(H,2,3);2H,1H3/t24-,25-,26-,27?;;;;;/m0...../s1.

What are the key properties of (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine?

(1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine has a molecular weight of 809.97 g/mol, XLogP of 7.91, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine is sourced from PubChem (CID 172618388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).