3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C27H23F4N3O — CID 172618132

IUPAC3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccc4nc[nH]c4c3)cc2)C1
InChIInChI=1S/C27H23F4N3O/c28-22-14-21(27(29,30)31)9-11-23(22)34-26(35)20-3-1-2-18(12-20)16-4-6-17(7-5-16)19-8-10-24-25(13-19)33-15-32-24/h4-11,13-15,18,20H,1-3,12H2,(H,32,33)(H,34,35)
InChIKeyAYFHDEZLWRLWTA-UHFFFAOYSA-N
MW481.49 g/mol
LogP7.30
Rot. Bonds4

About 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618132) has the molecular formula C27H23F4N3O and a molecular weight of 481.49 g/mol. Its IUPAC name is 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID172618132
Molecular FormulaC27H23F4N3O
Molecular Weight481.49 g/mol
Exact Mass481.18
IUPAC Name3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccc4nc[nH]c4c3)cc2)C1
InChIInChI=1S/C27H23F4N3O/c28-22-14-21(27(29,30)31)9-11-23(22)34-26(35)20-3-1-2-18(12-20)16-4-6-17(7-5-16)19-8-10-24-25(13-19)33-15-32-24/h4-11,13-15,18,20H,1-3,12H2,(H,32,33)(H,34,35)
InChIKeyAYFHDEZLWRLWTA-UHFFFAOYSA-N
XLogP7.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
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-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618790
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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 172618058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 172618132) is 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccc4nc[nH]c4c3)cc2)C1.
What is the InChIKey of 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is AYFHDEZLWRLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O/c28-22-14-21(27(29,30)31)9-11-23(22)34-26(35)20-3-1-2-18(12-20)16-4-6-17(7-5-16)19-8-10-24-25(13-19)33-15-32-24/h4-11,13-15,18,20H,1-3,12H2,(H,32,33)(H,34,35).
What are the key properties of 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 7.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).