(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one

C24H19F3N4O2 — CID 58096113

IUPAC(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)cn3)cc(-c3ncco3)c2)nc1
InChIInChI=1S/C24H19F3N4O2/c1-14-3-4-19(29-11-14)16-8-17(10-18(9-16)23-28-5-6-33-23)21(32)7-15(2)20-12-31-22(13-30-20)24(25,26)27/h3-6,8-13,15H,7H2,1-2H3/t15-/m0/s1
InChIKeyYCBNUXTVSNRYDM-HNNXBMFYSA-N
MW452.44 g/mol
LogP5.90
Rot. Bonds6

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

(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one (PubChem CID 58096113) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one
PubChem CID58096113
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)cn3)cc(-c3ncco3)c2)nc1
InChIInChI=1S/C24H19F3N4O2/c1-14-3-4-19(29-11-14)16-8-17(10-18(9-16)23-28-5-6-33-23)21(32)7-15(2)20-12-31-22(13-30-20)24(25,26)27/h3-6,8-13,15H,7H2,1-2H3/t15-/m0/s1
InChIKeyYCBNUXTVSNRYDM-HNNXBMFYSA-N
XLogP5.90
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one?
The IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one (CID 58096113) is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)cn3)cc(-c3ncco3)c2)nc1.
What is the InChIKey of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one?
The InChIKey is YCBNUXTVSNRYDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-14-3-4-19(29-11-14)16-8-17(10-18(9-16)23-28-5-6-33-23)21(32)7-15(2)20-12-31-22(13-30-20)24(25,26)27/h3-6,8-13,15H,7H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one?
(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one has a molecular weight of 452.44 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]butan-1-one is sourced from PubChem (CID 58096113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).