methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

C26H30F3N3O3 — CID 146011548

IUPACmethyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(C(F)(F)F)cc3)n([C@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/C26H30F3N3O3/c1-15-10-18(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-17-8-6-16(7-9-17)26(27,28)29/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,30,31)/t15-,18-/m0/s1
InChIKeyKBQMWEUYEWSHSG-YJBOKZPZSA-N
MW489.54 g/mol
LogP6.98
Rot. Bonds5

About methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 146011548) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID146011548
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Namemethyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(C(F)(F)F)cc3)n([C@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/C26H30F3N3O3/c1-15-10-18(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-17-8-6-16(7-9-17)26(27,28)29/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,30,31)/t15-,18-/m0/s1
InChIKeyKBQMWEUYEWSHSG-YJBOKZPZSA-N
XLogP6.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 146011548) is methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3ccc(C(F)(F)F)cc3)n([C@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC.
What is the InChIKey of methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is KBQMWEUYEWSHSG-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-15-10-18(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-17-8-6-16(7-9-17)26(27,28)29/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,30,31)/t15-,18-/m0/s1.
What are the key properties of methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 146011548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).