3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide

C28H27F3N4O — CID 172618445

IUPAC3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cn5)C4)cc3)ccc2n1C
InChIInChI=1S/C28H27F3N4O/c1-17-33-24-15-21(10-12-25(24)35(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)27(36)34-26-13-11-23(16-32-26)28(29,30)31/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,32,34,36)
InChIKeySMLDAJBRBABWDE-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.88
Rot. Bonds4

About 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 172618445) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID172618445
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cn5)C4)cc3)ccc2n1C
InChIInChI=1S/C28H27F3N4O/c1-17-33-24-15-21(10-12-25(24)35(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)27(36)34-26-13-11-23(16-32-26)28(29,30)31/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,32,34,36)
InChIKeySMLDAJBRBABWDE-UHFFFAOYSA-N
XLogP6.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
CID 172618813
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-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
CID 172618213
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618436
3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618080
N-(1,2-dimethylbenzimidazol-5-yl)cyclobutanecarboxamide
CID 110779226
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618790
cis-(1R,3S)-3-amino-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 118782599
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide (CID 172618445) is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide is Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cn5)C4)cc3)ccc2n1C.
What is the InChIKey of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is SMLDAJBRBABWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c1-17-33-24-15-21(10-12-25(24)35(17)2)19-8-6-18(7-9-19)20-4-3-5-22(14-20)27(36)34-26-13-11-23(16-32-26)28(29,30)31/h6-13,15-16,20,22H,3-5,14H2,1-2H3,(H,32,34,36).
What are the key properties of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).