(3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

C28H24F4N2O2 — CID 58095967

About (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

(3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58095967) has the molecular formula C28H24F4N2O2 and a molecular weight of 496.50 g/mol. Its IUPAC name is (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
• PubChem CID: 58095967
• Molecular Formula: C28H24F4N2O2
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.18
• IUPAC Name: (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(-c3nc(C)oc3C)c2)c(F)c1
• InChI: InChI=1S/C28H24F4N2O2/c1-15-5-7-23(24(29)9-15)20-11-21(13-22(12-20)27-17(3)36-18(4)34-27)25(35)10-16(2)19-6-8-26(33-14-19)28(30,31)32/h5-9,11-14,16H,10H2,1-4H3/t16-/m0/s1
• InChIKey: UJPDXAJESZIKIK-INIZCTEOSA-N
• XLogP: 7.86
• TPSA: 55.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?

The IUPAC name of (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58095967) is (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

What is the SMILES notation for (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?

The canonical SMILES for (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(-c3nc(C)oc3C)c2)c(F)c1.

What is the InChIKey of (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?

The InChIKey is UJPDXAJESZIKIK-INIZCTEOSA-N. The full InChI is InChI=1S/C28H24F4N2O2/c1-15-5-7-23(24(29)9-15)20-11-21(13-22(12-20)27-17(3)36-18(4)34-27)25(35)10-16(2)19-6-8-26(33-14-19)28(30,31)32/h5-9,11-14,16H,10H2,1-4H3/t16-/m0/s1.

What are the key properties of (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?

(3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 496.50 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(2,5-dimethyl-1,3-oxazol-4-yl)-5-(2-fluoro-4-methylphenyl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58095967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).