N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine

C25H21F3N6O — CID 66679829

IUPACN-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine
SMILESCOc1nc(Nc2cccc3c2nc(-c2cccc(C(F)(F)F)c2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F3N6O/c1-15-13-34(14-29-15)20-10-11-21(31-24(20)35-3)30-18-8-5-9-19-22(18)32-23(33(19)2)16-6-4-7-17(12-16)25(26,27)28/h4-14H,1-3H3,(H,30,31)
InChIKeyAWSDPAYBZOARKP-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.90
Rot. Bonds5

About N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine

N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine (PubChem CID 66679829) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine.

Molecular Properties

Compound NameN-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine
PubChem CID66679829
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine
SMILESCOc1nc(Nc2cccc3c2nc(-c2cccc(C(F)(F)F)c2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F3N6O/c1-15-13-34(14-29-15)20-10-11-21(31-24(20)35-3)30-18-8-5-9-19-22(18)32-23(33(19)2)16-6-4-7-17(12-16)25(26,27)28/h4-14H,1-3H3,(H,30,31)
InChIKeyAWSDPAYBZOARKP-UHFFFAOYSA-N
XLogP5.90
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine?
The IUPAC name of N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine (CID 66679829) is N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine.
What is the SMILES notation for N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine?
The canonical SMILES for N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine is COc1nc(Nc2cccc3c2nc(-c2cccc(C(F)(F)F)c2)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine?
The InChIKey is AWSDPAYBZOARKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-15-13-34(14-29-15)20-10-11-21(31-24(20)35-3)30-18-8-5-9-19-22(18)32-23(33(19)2)16-6-4-7-17(12-16)25(26,27)28/h4-14H,1-3H3,(H,30,31).
What are the key properties of N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine?
N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine has a molecular weight of 478.48 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-amine is sourced from PubChem (CID 66679829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).