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

C30H23F4N3O2 — CID 58096054

IUPAC(3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccc(F)cc2)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H23F4N3O2/c1-18(20-7-10-29(36-17-20)30(32,33)34)12-27(38)23-14-21(19-5-8-24(31)9-6-19)13-22(15-23)26-16-28(39-37-26)25-4-2-3-11-35-25/h2-11,13-15,17-18,28H,12,16H2,1H3/t18-,28?/m0/s1
InChIKeyXAYWKOMLULGUKS-BVFFRPSBSA-N
MW533.53 g/mol
LogP7.54
Rot. Bonds7

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

(3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58096054) has the molecular formula C30H23F4N3O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID58096054
Molecular FormulaC30H23F4N3O2
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name(3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccc(F)cc2)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C30H23F4N3O2/c1-18(20-7-10-29(36-17-20)30(32,33)34)12-27(38)23-14-21(19-5-8-24(31)9-6-19)13-22(15-23)26-16-28(39-37-26)25-4-2-3-11-35-25/h2-11,13-15,17-18,28H,12,16H2,1H3/t18-,28?/m0/s1
InChIKeyXAYWKOMLULGUKS-BVFFRPSBSA-N
XLogP7.54
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-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-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58096054) is (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is C[C@@H](CC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccc(F)cc2)c1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is XAYWKOMLULGUKS-BVFFRPSBSA-N. The full InChI is InChI=1S/C30H23F4N3O2/c1-18(20-7-10-29(36-17-20)30(32,33)34)12-27(38)23-14-21(19-5-8-24(31)9-6-19)13-22(15-23)26-16-28(39-37-26)25-4-2-3-11-35-25/h2-11,13-15,17-18,28H,12,16H2,1H3/t18-,28?/m0/s1.
What are the key properties of (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
(3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 533.53 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58096054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).