N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide

C31H31F4N3O — CID 172618598

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)c1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C
InChIInChI=1S/C31H31F4N3O/c1-18(2)29-36-27-16-22(11-14-28(27)38(29)3)20-9-7-19(8-10-20)21-5-4-6-23(15-21)30(39)37-26-13-12-24(17-25(26)32)31(33,34)35/h7-14,16-18,21,23H,4-6,15H2,1-3H3,(H,37,39)
InChIKeyUNGGPPAHPFOYJS-UHFFFAOYSA-N
MW537.60 g/mol
LogP8.43
Rot. Bonds5

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618598) has the molecular formula C31H31F4N3O and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID172618598
Molecular FormulaC31H31F4N3O
Molecular Weight537.60 g/mol
Exact Mass537.24
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)c1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C
InChIInChI=1S/C31H31F4N3O/c1-18(2)29-36-27-16-22(11-14-28(27)38(29)3)20-9-7-19(8-10-20)21-5-4-6-23(15-21)30(39)37-26-13-12-24(17-25(26)32)31(33,34)35/h7-14,16-18,21,23H,4-6,15H2,1-3H3,(H,37,39)
InChIKeyUNGGPPAHPFOYJS-UHFFFAOYSA-N
XLogP8.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
CID 172618813
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
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-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-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 172618445
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618739
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-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 172618598) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide is CC(C)c1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)ccc2n1C.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is UNGGPPAHPFOYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O/c1-18(2)29-36-27-16-22(11-14-28(27)38(29)3)20-9-7-19(8-10-20)21-5-4-6-23(15-21)30(39)37-26-13-12-24(17-25(26)32)31(33,34)35/h7-14,16-18,21,23H,4-6,15H2,1-3H3,(H,37,39).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 8.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).