methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate

C27H31F3N2O3 — CID 135238706

IUPACmethyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H31F3N2O3/c1-16-10-19(15-26(3,4)14-16)32-23-11-17(2)21(25(33)34-5)13-22(23)31-24(32)12-18-6-8-20(9-7-18)35-27(28,29)30/h6-9,11,13,16,19H,10,12,14-15H2,1-5H3
InChIKeyFQFWGPJTNVVXRJ-UHFFFAOYSA-N
MW488.55 g/mol
LogP7.01
Rot. Bonds5

About methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate

methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate (PubChem CID 135238706) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate
PubChem CID135238706
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Namemethyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H31F3N2O3/c1-16-10-19(15-26(3,4)14-16)32-23-11-17(2)21(25(33)34-5)13-22(23)31-24(32)12-18-6-8-20(9-7-18)35-27(28,29)30/h6-9,11,13,16,19H,10,12,14-15H2,1-5H3
InChIKeyFQFWGPJTNVVXRJ-UHFFFAOYSA-N
XLogP7.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 135254482
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 145226637
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole
CID 174893221
2-[[3-(trifluoromethoxy)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 135238584
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118318425
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]propanoic acid
CID 118310295
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
methyl 2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]acetate
CID 137446921

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate (CID 135238706) is methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n(C3CC(C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate?
The InChIKey is FQFWGPJTNVVXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-16-10-19(15-26(3,4)14-16)32-23-11-17(2)21(25(33)34-5)13-22(23)31-24(32)12-18-6-8-20(9-7-18)35-27(28,29)30/h6-9,11,13,16,19H,10,12,14-15H2,1-5H3.
What are the key properties of methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate?
methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 135238706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).