3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

C27H33F3N4O2 — CID 145066509

IUPAC3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)C3)c2c1
InChIInChI=1S/C27H33F3N4O2/c1-5-33(6-2)25(35)19-7-12-23-24(16-19)34(21-14-17(3)13-18(4)15-21)26(32-23)31-20-8-10-22(11-9-20)36-27(28,29)30/h7-12,16-18,21H,5-6,13-15H2,1-4H3,(H,31,32)
InChIKeyACSXDFRYXGHXBK-UHFFFAOYSA-N
MW502.58 g/mol
LogP7.16
Rot. Bonds7

About 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (PubChem CID 145066509) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
PubChem CID145066509
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)C3)c2c1
InChIInChI=1S/C27H33F3N4O2/c1-5-33(6-2)25(35)19-7-12-23-24(16-19)34(21-14-17(3)13-18(4)15-21)26(32-23)31-20-8-10-22(11-9-20)36-27(28,29)30/h7-12,16-18,21H,5-6,13-15H2,1-4H3,(H,31,32)
InChIKeyACSXDFRYXGHXBK-UHFFFAOYSA-N
XLogP7.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066523
N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 155001462
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 144901859
N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 130363820
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 138488128
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318393
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
CID 145203026

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (CID 145066509) is 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is CCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)C3)c2c1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The InChIKey is ACSXDFRYXGHXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-5-33(6-2)25(35)19-7-12-23-24(16-19)34(21-14-17(3)13-18(4)15-21)26(32-23)31-20-8-10-22(11-9-20)36-27(28,29)30/h7-12,16-18,21H,5-6,13-15H2,1-4H3,(H,31,32).
What are the key properties of 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is sourced from PubChem (CID 145066509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).