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

C29H22F4N4O2 — CID 58095932

IUPAC(3S)-1-[3-(3-fluoro-2-pyridinyl)-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(-c2ncccc2F)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17(18-7-8-27(36-16-18)29(31,32)33)11-25(38)20-12-19(13-21(14-20)28-22(30)5-4-10-35-28)24-15-26(39-37-24)23-6-2-3-9-34-23/h2-10,12-14,16-17,26H,11,15H2,1H3/t17-,26?/m0/s1
InChIKeyFZEXEOGTSUQKFF-WFFHQLTOSA-N
MW534.51 g/mol
LogP6.94
Rot. Bonds7

About (3S)-1-[3-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58095932) has the molecular formula C29H22F4N4O2 and a molecular weight of 534.51 g/mol. Its IUPAC name is (3S)-1-[3-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID58095932
Molecular FormulaC29H22F4N4O2
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name(3S)-1-[3-(3-fluoro-2-pyridinyl)-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(-c2ncccc2F)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17(18-7-8-27(36-16-18)29(31,32)33)11-25(38)20-12-19(13-21(14-20)28-22(30)5-4-10-35-28)24-15-26(39-37-24)23-6-2-3-9-34-23/h2-10,12-14,16-17,26H,11,15H2,1H3/t17-,26?/m0/s1
InChIKeyFZEXEOGTSUQKFF-WFFHQLTOSA-N
XLogP6.94
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[3-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58095932) is (3S)-1-[3-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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(-c2ncccc2F)c1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3S)-1-[3-(3-fluoro-2-pyridinyl)-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 FZEXEOGTSUQKFF-WFFHQLTOSA-N. The full InChI is InChI=1S/C29H22F4N4O2/c1-17(18-7-8-27(36-16-18)29(31,32)33)11-25(38)20-12-19(13-21(14-20)28-22(30)5-4-10-35-28)24-15-26(39-37-24)23-6-2-3-9-34-23/h2-10,12-14,16-17,26H,11,15H2,1H3/t17-,26?/m0/s1.
What are the key properties of (3S)-1-[3-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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 534.51 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3-fluoro-2-pyridinyl)-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 58095932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).