6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C24H28F3N3O2 — CID 118318393

IUPAC6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C24H28F3N3O2/c1-15-11-17(14-23(2,3)13-15)30-21-12-19(31-4)9-10-20(21)29-22(30)28-16-5-7-18(8-6-16)32-24(25,26)27/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,28,29)/t15-,17+/m0/s1
InChIKeyWUQLHGWSMYMDIS-DOTOQJQBSA-N
MW447.50 g/mol
LogP7.07
Rot. Bonds5

About 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 118318393) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID118318393
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCOc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1
InChIInChI=1S/C24H28F3N3O2/c1-15-11-17(14-23(2,3)13-15)30-21-12-19(31-4)9-10-20(21)29-22(30)28-16-5-7-18(8-6-16)32-24(25,26)27/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,28,29)/t15-,17+/m0/s1
InChIKeyWUQLHGWSMYMDIS-DOTOQJQBSA-N
XLogP7.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 118318393) is 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is COc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1.
What is the InChIKey of 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is WUQLHGWSMYMDIS-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-15-11-17(14-23(2,3)13-15)30-21-12-19(31-4)9-10-20(21)29-22(30)28-16-5-7-18(8-6-16)32-24(25,26)27/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,28,29)/t15-,17+/m0/s1.
What are the key properties of 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 447.50 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 118318393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).