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

C25H29F3N4O2 — CID 146011553

IUPAC6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C25H29F3N4O2/c1-14-9-17(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,17+/m0/s1
InChIKeyRURVTLXBKQGMFZ-WMLDXEAASA-N
MW474.53 g/mol
LogP6.29
Rot. Bonds5

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

6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 146011553) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
PubChem CID146011553
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C25H29F3N4O2/c1-14-9-17(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,17+/m0/s1
InChIKeyRURVTLXBKQGMFZ-WMLDXEAASA-N
XLogP6.29
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 146011553) is 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is COc1cc2c(cc1C(N)=O)nc(Nc1ccc(C(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is RURVTLXBKQGMFZ-WMLDXEAASA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-14-9-17(13-24(2,3)12-14)32-20-11-21(34-4)18(22(29)33)10-19(20)31-23(32)30-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H2,29,33)(H,30,31)/t14-,17+/m0/s1.
What are the key properties of 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?
6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146011553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).