3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

C32H36F4N4O3S — CID 172618080

About 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (PubChem CID 172618080) has the molecular formula C32H36F4N4O3S and a molecular weight of 632.72 g/mol. Its IUPAC name is 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• PubChem CID: 172618080
• Molecular Formula: C32H36F4N4O3S
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.24
• IUPAC Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• SMILES: CNS.Cc1cc(-c2ccc3c(c2)nc(C)n3C)ccc1C1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2F)C1.O=CO
• InChI: InChI=1S/C30H29F4N3O.CH5NS.CH2O2/c1-17-13-19(20-8-12-28-27(15-20)35-18(2)37(28)3)7-10-24(17)21-5-4-6-22(14-21)29(38)36-26-11-9-23(16-25(26)31)30(32,33)34;1-2-3;2-1-3/h7-13,15-16,21-22H,4-6,14H2,1-3H3,(H,36,38);2-3H,1H3;1H,(H,2,3)
• InChIKey: PWDOWWIYBUAZSJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (CID 172618080) is 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

What is the SMILES notation for 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The canonical SMILES for 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is CNS.Cc1cc(-c2ccc3c(c2)nc(C)n3C)ccc1C1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2F)C1.O=CO.

What is the InChIKey of 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The InChIKey is PWDOWWIYBUAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O.CH5NS.CH2O2/c1-17-13-19(20-8-12-28-27(15-20)35-18(2)37(28)3)7-10-24(17)21-5-4-6-22(14-21)29(38)36-26-11-9-23(16-25(26)31)30(32,33)34;1-2-3;2-1-3/h7-13,15-16,21-22H,4-6,14H2,1-3H3,(H,36,38);2-3H,1H3;1H,(H,2,3).

What are the key properties of 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine has a molecular weight of 632.72 g/mol, XLogP of 7.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is sourced from PubChem (CID 172618080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).