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

C26H30F3N3O2 — CID 118311031

IUPACmethyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,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)c2cc1C
InChIInChI=1S/C26H30F3N3O2/c1-15-10-19(14-25(3,4)13-15)32-22-11-16(2)20(23(33)34-5)12-21(22)31-24(32)30-18-8-6-17(7-9-18)26(27,28)29/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,30,31)/t15-,19+/m0/s1
InChIKeyRHDUUZGCENKCTI-HNAYVOBHSA-N
MW473.54 g/mol
LogP7.28
Rot. Bonds4

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

methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 118311031) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID118311031
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Namemethyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,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)c2cc1C
InChIInChI=1S/C26H30F3N3O2/c1-15-10-19(14-25(3,4)13-15)32-22-11-16(2)20(23(33)34-5)12-21(22)31-24(32)30-18-8-6-17(7-9-18)26(27,28)29/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,30,31)/t15-,19+/m0/s1
InChIKeyRHDUUZGCENKCTI-HNAYVOBHSA-N
XLogP7.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 118311031) is methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,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)c2cc1C.
What is the InChIKey of methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is RHDUUZGCENKCTI-HNAYVOBHSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-15-10-19(14-25(3,4)13-15)32-22-11-16(2)20(23(33)34-5)12-21(22)31-24(32)30-18-8-6-17(7-9-18)26(27,28)29/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,30,31)/t15-,19+/m0/s1.
What are the key properties of methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 118311031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).