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

C52H60F6N6O8 — CID 162135619

IUPACmethyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC.COC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/2C26H30F3N3O4/c2*1-15-10-17(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-16-6-8-18(9-7-16)36-26(27,28)29/h2*6-9,11-12,15,17H,10,13-14H2,1-5H3,(H,30,31)/t2*15-,17+/m10/s1
InChIKeyZJFYJMFLEVKQNL-IQYFMKQASA-N
MW1011.07 g/mol
LogP13.72
Rot. Bonds12

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

methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 162135619) has the molecular formula C52H60F6N6O8 and a molecular weight of 1011.07 g/mol. Its IUPAC name is methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID162135619
Molecular FormulaC52H60F6N6O8
Molecular Weight1011.07 g/mol
Exact Mass1010.44
IUPAC Namemethyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC.COC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1OC
InChIInChI=1S/2C26H30F3N3O4/c2*1-15-10-17(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-16-6-8-18(9-7-16)36-26(27,28)29/h2*6-9,11-12,15,17H,10,13-14H2,1-5H3,(H,30,31)/t2*15-,17+/m10/s1
InChIKeyZJFYJMFLEVKQNL-IQYFMKQASA-N
XLogP13.72
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.07
LogP ≤ 513.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
KSP Inhibitor, 4g
CID 25164869
US10442772, Example 2-169-1
CID 118310540
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530
KSP Inhibitor, 4d
CID 25164462
4-(5-Fluorobenzimidazol-1-yl)-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide;4-(6-fluorobenzimidazol-1-yl)-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide
CID 44527342
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
CID 53362901
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
CID 56662893
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 56837369
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56837581
6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[4-(trifluoromethoxy)phenyl]-amino}-1H-benzimidazole-5-carboxylicacid
CID 91844689
(�) methyl 3-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoate
CID 118310275

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 162135619) is methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1OC.COC(=O)c1cc2nc(Nc3ccc(OC(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-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is ZJFYJMFLEVKQNL-IQYFMKQASA-N. The full InChI is InChI=1S/2C26H30F3N3O4/c2*1-15-10-17(14-25(2,3)13-15)32-21-12-22(34-4)19(23(33)35-5)11-20(21)31-24(32)30-16-6-8-18(9-7-16)36-26(27,28)29/h2*6-9,11-12,15,17H,10,13-14H2,1-5H3,(H,30,31)/t2*15-,17+/m10/s1.
What are the key properties of methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 1011.07 g/mol, XLogP of 13.72, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 162135619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).