3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine

C31H37F4N5O3S — CID 172618213

About 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine

3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine (PubChem CID 172618213) has the molecular formula C31H37F4N5O3S and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
• PubChem CID: 172618213
• Molecular Formula: C31H37F4N5O3S
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.26
• IUPAC Name: 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
• SMILES: C=O.CNS.CO.Cn1c(N)nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc21
• InChI: InChI=1S/C28H26F4N4O.CH5NS.CH4O.CH2O/c1-36-25-12-9-19(14-24(25)35-27(36)33)17-7-5-16(6-8-17)18-3-2-4-20(13-18)26(37)34-23-11-10-21(15-22(23)29)28(30,31)32;1-2-3;2*1-2/h5-12,14-15,18,20H,2-4,13H2,1H3,(H2,33,35)(H,34,37);2-3H,1H3;2H,1H3;1H2
• InChIKey: RJVGBSIFDUGFFG-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 122.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine?

The IUPAC name of 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine (CID 172618213) is 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine.

What is the SMILES notation for 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine?

The canonical SMILES for 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine is C=O.CNS.CO.Cn1c(N)nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc21.

What is the InChIKey of 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine?

The InChIKey is RJVGBSIFDUGFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O.CH5NS.CH4O.CH2O/c1-36-25-12-9-19(14-24(25)35-27(36)33)17-7-5-16(6-8-17)18-3-2-4-20(13-18)26(37)34-23-11-10-21(15-22(23)29)28(30,31)32;1-2-3;2*1-2/h5-12,14-15,18,20H,2-4,13H2,1H3,(H2,33,35)(H,34,37);2-3H,1H3;2H,1H3;1H2.

What are the key properties of 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine?

3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine has a molecular weight of 635.73 g/mol, XLogP of 6.37, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine is sourced from PubChem (CID 172618213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).