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

C31H25F4N3O2 — CID 58096135

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

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58096135) has the molecular formula C31H25F4N3O2 and a molecular weight of 547.55 g/mol. Its IUPAC name is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
• PubChem CID: 58096135
• Molecular Formula: C31H25F4N3O2
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.19
• IUPAC Name: (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)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(C3CC(c4ccccn4)=NO3)c2)c(F)c1
• InChI: InChI=1S/C31H25F4N3O2/c1-18-6-8-24(25(32)11-18)21-13-22(28(39)12-19(2)20-7-9-30(37-17-20)31(33,34)35)15-23(14-21)29-16-27(38-40-29)26-5-3-4-10-36-26/h3-11,13-15,17,19,29H,12,16H2,1-2H3/t19-,29?/m0/s1
• InChIKey: XRNIUPLOWQSUAK-KCHZNAQISA-N
• XLogP: 7.85
• TPSA: 64.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58096135) is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

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

The canonical SMILES for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)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(C3CC(c4ccccn4)=NO3)c2)c(F)c1.

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

The InChIKey is XRNIUPLOWQSUAK-KCHZNAQISA-N. The full InChI is InChI=1S/C31H25F4N3O2/c1-18-6-8-24(25(32)11-18)21-13-22(28(39)12-19(2)20-7-9-30(37-17-20)31(33,34)35)15-23(14-21)29-16-27(38-40-29)26-5-3-4-10-36-26/h3-11,13-15,17,19,29H,12,16H2,1-2H3/t19-,29?/m0/s1.

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

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 547.55 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58096135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).