N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine

C23H25F3N6O — CID 66679505

IUPACN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(CC(C)C)n3CC(F)(F)F)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H25F3N6O/c1-14(2)10-21-29-22-17(6-5-7-19(22)31(21)12-23(24,25)26)28-16-8-9-18(20(11-16)33-4)32-13-27-15(3)30-32/h5-9,11,13-14,28H,10,12H2,1-4H3
InChIKeyXJPKQCATKUTLAR-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.44
Rot. Bonds7

About N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine

N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine (PubChem CID 66679505) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine
PubChem CID66679505
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC NameN-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(CC(C)C)n3CC(F)(F)F)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H25F3N6O/c1-14(2)10-21-29-22-17(6-5-7-19(22)31(21)12-23(24,25)26)28-16-8-9-18(20(11-16)33-4)32-13-27-15(3)30-32/h5-9,11,13-14,28H,10,12H2,1-4H3
InChIKeyXJPKQCATKUTLAR-UHFFFAOYSA-N
XLogP5.44
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine
CID 66679933
N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylphenyl)imidazo[1,2-a]pyridin-8-amine
CID 67416898
2-(cyclohexylmethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
CID 58065695
5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 66858551
2-(4-fluorophenyl)-N-[3-methoxy-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-methylbenzimidazol-4-amine
CID 66679084
1-(2-methoxyphenyl)-3-methyl-1,2,4-triazole
CID 70266988
5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
CID 66858723
[5-[[2-(3-methoxyphenyl)-3-methylindazol-7-yl]amino]-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methanol
CID 67476903
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-2-[4-(2-methylpropyl)phenyl]imidazo[1,2-a]pyridin-8-amine
CID 67415643
(9S)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110114
4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 139415546
(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110035

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine?
The IUPAC name of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine (CID 66679505) is N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine.
What is the SMILES notation for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine?
The canonical SMILES for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(CC(C)C)n3CC(F)(F)F)ccc1-n1cnc(C)n1.
What is the InChIKey of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine?
The InChIKey is XJPKQCATKUTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-14(2)10-21-29-22-17(6-5-7-19(22)31(21)12-23(24,25)26)28-16-8-9-18(20(11-16)33-4)32-13-27-15(3)30-32/h5-9,11,13-14,28H,10,12H2,1-4H3.
What are the key properties of N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine?
N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine has a molecular weight of 458.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)benzimidazol-4-amine is sourced from PubChem (CID 66679505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).