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

C28H21F7N2O2 — CID 58096112

IUPAC(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(-c3nc(C)oc3C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H21F7N2O2/c1-14-4-6-21(22(29)8-14)18-10-19(12-20(11-18)25-26(28(33,34)35)39-16(3)37-25)23(38)9-15(2)17-5-7-24(36-13-17)27(30,31)32/h4-8,10-13,15H,9H2,1-3H3/t15-/m0/s1
InChIKeyCGAFQWJGDRWYNP-HNNXBMFYSA-N
MW550.47 g/mol
LogP8.57
Rot. Bonds6

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

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58096112) has the molecular formula C28H21F7N2O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID58096112
Molecular FormulaC28H21F7N2O2
Molecular Weight550.47 g/mol
Exact Mass550.15
IUPAC Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(-c3nc(C)oc3C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H21F7N2O2/c1-14-4-6-21(22(29)8-14)18-10-19(12-20(11-18)25-26(28(33,34)35)39-16(3)37-25)23(38)9-15(2)17-5-7-24(36-13-17)27(30,31)32/h4-8,10-13,15H,9H2,1-3H3/t15-/m0/s1
InChIKeyCGAFQWJGDRWYNP-HNNXBMFYSA-N
XLogP8.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58096112) is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-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(-c3nc(C)oc3C(F)(F)F)c2)c(F)c1.
What is the InChIKey of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is CGAFQWJGDRWYNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21F7N2O2/c1-14-4-6-21(22(29)8-14)18-10-19(12-20(11-18)25-26(28(33,34)35)39-16(3)37-25)23(38)9-15(2)17-5-7-24(36-13-17)27(30,31)32/h4-8,10-13,15H,9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 550.47 g/mol, XLogP of 8.57, 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-fluoro-4-methylphenyl)-5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58096112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).