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

C33H40F4N4O3S2 — CID 172618813

IUPAC3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
SMILESCNS.CSC.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C.O=CO
InChIInChI=1S/C29H27F4N3O.C2H6S.CH5NS.CH2O2/c1-17-34-26-15-21(10-13-27(26)36(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)28(37)35-25-12-11-23(16-24(25)30)29(31,32)33;1-3-2;1-2-3;2-1-3/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,35,37);1-2H3;2-3H,1H3;1H,(H,2,3)
InChIKeyJWLXYJKUBIUVDW-UHFFFAOYSA-N
MW680.83 g/mol
LogP8.35
Rot. Bonds4

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

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine (PubChem CID 172618813) has the molecular formula C33H40F4N4O3S2 and a molecular weight of 680.83 g/mol. Its IUPAC name is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine.

Molecular Properties

Compound Name3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
PubChem CID172618813
Molecular FormulaC33H40F4N4O3S2
Molecular Weight680.83 g/mol
Exact Mass680.25
IUPAC Name3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
SMILESCNS.CSC.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C.O=CO
InChIInChI=1S/C29H27F4N3O.C2H6S.CH5NS.CH2O2/c1-17-34-26-15-21(10-13-27(26)36(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)28(37)35-25-12-11-23(16-24(25)30)29(31,32)33;1-3-2;1-2-3;2-1-3/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,35,37);1-2H3;2-3H,1H3;1H,(H,2,3)
InChIKeyJWLXYJKUBIUVDW-UHFFFAOYSA-N
XLogP8.35
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618080
3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
CID 172618213
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172617744
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 172618445
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618436
(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
3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618680
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618790

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine?
The IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine (CID 172618813) is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine.
What is the SMILES notation for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine?
The canonical SMILES for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine is CNS.CSC.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C.O=CO.
What is the InChIKey of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine?
The InChIKey is JWLXYJKUBIUVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O.C2H6S.CH5NS.CH2O2/c1-17-34-26-15-21(10-13-27(26)36(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)28(37)35-25-12-11-23(16-24(25)30)29(31,32)33;1-3-2;1-2-3;2-1-3/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,35,37);1-2H3;2-3H,1H3;1H,(H,2,3).
What are the key properties of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine?
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine has a molecular weight of 680.83 g/mol, XLogP of 8.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine is sourced from PubChem (CID 172618813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).