1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one

C28H23F4N3O — CID 158653174

IUPAC1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccc(F)c1C
InChIInChI=1S/C28H23F4N3O/c1-16-12-24(34-15-22(16)21-5-4-6-23(29)18(21)3)25(36)8-7-19-11-17(2)27(35-14-19)20-9-10-33-26(13-20)28(30,31)32/h4-6,9-15H,7-8H2,1-3H3
InChIKeyIBUNHSYIBZXRMS-UHFFFAOYSA-N
MW493.50 g/mol
LogP7.10
Rot. Bonds6

About 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one

1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one (PubChem CID 158653174) has the molecular formula C28H23F4N3O and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
PubChem CID158653174
Molecular FormulaC28H23F4N3O
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccc(F)c1C
InChIInChI=1S/C28H23F4N3O/c1-16-12-24(34-15-22(16)21-5-4-6-23(29)18(21)3)25(36)8-7-19-11-17(2)27(35-14-19)20-9-10-33-26(13-20)28(30,31)32/h4-6,9-15H,7-8H2,1-3H3
InChIKeyIBUNHSYIBZXRMS-UHFFFAOYSA-N
XLogP7.10
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

2-Pyridyl(2-quinolyl)methanone
CID 2817968
Dmp-543
CID 9887884
1-Isoquinolinyl phenyl ketone
CID 280081
(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
10-[(2-Fluoro-4-pyridinyl)methyl]-10-(pyridin-4-ylmethyl)anthracen-9-one
CID 10644338
3-(3-fluoropyridin-2-yl)-N-[(1R)-1-(5-fluoropyridin-2-yl)ethyl]-5-(5-methylpyridin-2-yl)benzamide
CID 25256749
3-(Pyridine-2-carbonyl)pyridine
CID 318610
2-Pyridinyl(4-pyridinyl)methanone
CID 849554
1-(Isoquinolin-3-yl)ethan-1-one
CID 11275275
1-(Isoquinolin-1-yl)ethan-1-one
CID 13157214
1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-ethanone
CID 10639706
(R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
CID 24894652

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one (CID 158653174) is 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one is Cc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccc(F)c1C.
What is the InChIKey of 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The InChIKey is IBUNHSYIBZXRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O/c1-16-12-24(34-15-22(16)21-5-4-6-23(29)18(21)3)25(36)8-7-19-11-17(2)27(35-14-19)20-9-10-33-26(13-20)28(30,31)32/h4-6,9-15H,7-8H2,1-3H3.
What are the key properties of 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one has a molecular weight of 493.50 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-2-methylphenyl)-4-methyl-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 158653174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).