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

C27H31F3N2O4 — CID 135254482

IUPACmethyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n([C@H]3CC(C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/C27H31F3N2O4/c1-16-10-18(15-26(2,3)14-16)32-22-13-23(34-4)20(25(33)35-5)12-21(22)31-24(32)11-17-6-8-19(9-7-17)36-27(28,29)30/h6-9,12-13,16,18H,10-11,14-15H2,1-5H3/t16?,18-/m0/s1
InChIKeyQMKVQYBWIHSCNN-DAFXYXGESA-N
MW504.55 g/mol
LogP6.71
Rot. Bonds6

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

methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 135254482) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID135254482
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Namemethyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n([C@H]3CC(C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/C27H31F3N2O4/c1-16-10-18(15-26(2,3)14-16)32-22-13-23(34-4)20(25(33)35-5)12-21(22)31-24(32)11-17-6-8-19(9-7-17)36-27(28,29)30/h6-9,12-13,16,18H,10-11,14-15H2,1-5H3/t16?,18-/m0/s1
InChIKeyQMKVQYBWIHSCNN-DAFXYXGESA-N
XLogP6.71
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 135254482) is methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Cc3ccc(OC(F)(F)F)cc3)n([C@H]3CC(C)CC(C)(C)C3)c2cc1OC.
What is the InChIKey of methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is QMKVQYBWIHSCNN-DAFXYXGESA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-16-10-18(15-26(2,3)14-16)32-22-13-23(34-4)20(25(33)35-5)12-21(22)31-24(32)11-17-6-8-19(9-7-17)36-27(28,29)30/h6-9,12-13,16,18H,10-11,14-15H2,1-5H3/t16?,18-/m0/s1.
What are the key properties of methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 135254482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).