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

C31H33FN2O2 — CID 58096076

IUPAC(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3CCCCC3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C31H33FN2O2/c1-20-11-12-26(27(32)14-20)23-16-24(29-19-31(36-34-29)28-10-6-7-13-33-28)18-25(17-23)30(35)15-21(2)22-8-4-3-5-9-22/h6-7,10-14,16-18,21-22,31H,3-5,8-9,15,19H2,1-2H3/t21-,31?/m0/s1
InChIKeyLDSHSJNWKFBPQH-FEAGIOCNSA-N
MW484.62 g/mol
LogP7.85
Rot. Bonds7

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

(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one (PubChem CID 58096076) has the molecular formula C31H33FN2O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
PubChem CID58096076
Molecular FormulaC31H33FN2O2
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Name(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3CCCCC3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C31H33FN2O2/c1-20-11-12-26(27(32)14-20)23-16-24(29-19-31(36-34-29)28-10-6-7-13-33-28)18-25(17-23)30(35)15-21(2)22-8-4-3-5-9-22/h6-7,10-14,16-18,21-22,31H,3-5,8-9,15,19H2,1-2H3/t21-,31?/m0/s1
InChIKeyLDSHSJNWKFBPQH-FEAGIOCNSA-N
XLogP7.85
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?
The IUPAC name of (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one (CID 58096076) is (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one.
What is the SMILES notation for (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?
The canonical SMILES for (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)C3CCCCC3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?
The InChIKey is LDSHSJNWKFBPQH-FEAGIOCNSA-N. The full InChI is InChI=1S/C31H33FN2O2/c1-20-11-12-26(27(32)14-20)23-16-24(29-19-31(36-34-29)28-10-6-7-13-33-28)18-25(17-23)30(35)15-21(2)22-8-4-3-5-9-22/h6-7,10-14,16-18,21-22,31H,3-5,8-9,15,19H2,1-2H3/t21-,31?/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?
(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one has a molecular weight of 484.62 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one is sourced from PubChem (CID 58096076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).