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

C25H30F3N3O2 — CID 118318578

IUPAC4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C25H30F3N3O2/c1-23(2)13-17(14-24(3,4)15-23)31-19-7-6-8-20(32-5)21(19)30-22(31)29-16-9-11-18(12-10-16)33-25(26,27)28/h6-12,17H,13-15H2,1-5H3,(H,29,30)
InChIKeyPOVYYTRQTJTCML-UHFFFAOYSA-N
MW461.53 g/mol
LogP7.46
Rot. Bonds5

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

4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (PubChem CID 118318578) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
PubChem CID118318578
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESCOc1cccc2c1nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C25H30F3N3O2/c1-23(2)13-17(14-24(3,4)15-23)31-19-7-6-8-20(32-5)21(19)30-22(31)29-16-9-11-18(12-10-16)33-25(26,27)28/h6-12,17H,13-15H2,1-5H3,(H,29,30)
InChIKeyPOVYYTRQTJTCML-UHFFFAOYSA-N
XLogP7.46
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The IUPAC name of 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (CID 118318578) is 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The canonical SMILES for 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is COc1cccc2c1nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The InChIKey is POVYYTRQTJTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-23(2)13-17(14-24(3,4)15-23)31-19-7-6-8-20(32-5)21(19)30-22(31)29-16-9-11-18(12-10-16)33-25(26,27)28/h6-12,17H,13-15H2,1-5H3,(H,29,30).
What are the key properties of 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine has a molecular weight of 461.53 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 118318578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).