2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine

C43H47F4N5O2 — CID 145342237

IUPAC2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)F.Cc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)c(C)c2)cc1.Cc1ccc(O)c(CN(C)Cc2nccn2Cc2ccccc2)n1
InChIInChI=1S/C20H16F3NO.C19H22N4O.C4H9F/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)25-19-10-8-17(12-24-19)20(21,22)23;1-15-8-9-18(24)17(21-15)13-22(2)14-19-20-10-11-23(19)12-16-6-4-3-5-7-16;1-4(2,3)5/h3-12H,1-2H3;3-11,24H,12-14H2,1-2H3;1-3H3
InChIKeyYPTHPQGAMUNFCC-UHFFFAOYSA-N
MW741.87 g/mol
LogP10.90
Rot. Bonds9

About 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine

2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 145342237) has the molecular formula C43H47F4N5O2 and a molecular weight of 741.87 g/mol. Its IUPAC name is 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID145342237
Molecular FormulaC43H47F4N5O2
Molecular Weight741.87 g/mol
Exact Mass741.37
IUPAC Name2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)F.Cc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)c(C)c2)cc1.Cc1ccc(O)c(CN(C)Cc2nccn2Cc2ccccc2)n1
InChIInChI=1S/C20H16F3NO.C19H22N4O.C4H9F/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)25-19-10-8-17(12-24-19)20(21,22)23;1-15-8-9-18(24)17(21-15)13-22(2)14-19-20-10-11-23(19)12-16-6-4-3-5-7-16;1-4(2,3)5/h3-12H,1-2H3;3-11,24H,12-14H2,1-2H3;1-3H3
InChIKeyYPTHPQGAMUNFCC-UHFFFAOYSA-N
XLogP10.90
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(4-methylphenyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60148466
(7R)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(4-methylphenyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60164323
US10100057, Example 150
CID 122506618
US10100057, Example 156
CID 122506636
6-[Hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-3-phenoxyquinoline-2,4-dicarbonitrile
CID 117868434
4-[3-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]phenol
CID 71698355
2-[3-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]phenol
CID 71699625
2-[8-Fluoro-3-(2-fluoro-2'-trifluoromethoxybiphenyl-5-yl)imidazo[1,2-alpha]pyridin-7-yl]propan-2-ol
CID 10456304
1-[5-(2,2-Difluoroethoxy)pyridin-2-yl]-1-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-(4-methylimidazol-1-yl)ethanol
CID 25153062
[(8R)-8-methyl-2-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrazin-8-yl]methanol
CID 58725069
[(8R)-8-methyl-3-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrazin-8-yl]methanol
CID 58725128
2-(2,4-Dimethylphenoxy)-6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrazine
CID 58959719

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine (CID 145342237) is 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine is CC(C)(C)F.Cc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)c(C)c2)cc1.Cc1ccc(O)c(CN(C)Cc2nccn2Cc2ccccc2)n1.
What is the InChIKey of 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is YPTHPQGAMUNFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO.C19H22N4O.C4H9F/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)25-19-10-8-17(12-24-19)20(21,22)23;1-15-8-9-18(24)17(21-15)13-22(2)14-19-20-10-11-23(19)12-16-6-4-3-5-7-16;1-4(2,3)5/h3-12H,1-2H3;3-11,24H,12-14H2,1-2H3;1-3H3.
What are the key properties of 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine?
2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 741.87 g/mol, XLogP of 10.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzylimidazol-2-yl)methyl-methylamino]methyl]-6-methylpyridin-3-ol;2-fluoro-2-methylpropane;2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 145342237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).