4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one

C21H14ClF3N4O3 — CID 158988053

IUPAC4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one
SMILESO=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H14ClF3N4O3/c22-15-6-4-12(5-7-15)19-27-16(11-31-19)2-1-3-17(30)13-8-14(10-26-9-13)18-28-20(32-29-18)21(23,24)25/h4-11H,1-3H2
InChIKeyNFKMCIWIRHTQLV-UHFFFAOYSA-N
MW462.82 g/mol
LogP5.66
Rot. Bonds7

About 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one

4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one (PubChem CID 158988053) has the molecular formula C21H14ClF3N4O3 and a molecular weight of 462.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one
PubChem CID158988053
Molecular FormulaC21H14ClF3N4O3
Molecular Weight462.82 g/mol
Exact Mass462.07
IUPAC Name4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one
SMILESO=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H14ClF3N4O3/c22-15-6-4-12(5-7-15)19-27-16(11-31-19)2-1-3-17(30)13-8-14(10-26-9-13)18-28-20(32-29-18)21(23,24)25/h4-11H,1-3H2
InChIKeyNFKMCIWIRHTQLV-UHFFFAOYSA-N
XLogP5.66
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 168282887
3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-YL]-N-[(furan-2-YL)methyl]pyridin-2-amine
CID 16016194
4-(3-{[5-Methyl-2-(3-methylphenyl)-1,3-oxazol-4-YL]methyl}-1,2,4-oxadiazol-5-YL)pyridine
CID 53176373
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]pyridin-2-amine
CID 75373013
N-(2-((3-(furan-2-yl)-1,2,4-oxadiazol-5-yl)methyl)phenyl)-6-(trifluoromethyl)nicotinamide
CID 86263843
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)propyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide
CID 53345018
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-hydroxyethyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide
CID 53345246
5-(4-chloro-phenyl)-6-(2,2,2-trifluoro-ethoxy)-N-(3-trifluoromethyl-[1,2,4]oxadiazol-5-ylmethyl)-nicotinamide
CID 56928274
4-(4-chlorophenyl)-N-((5-isopropyl-1,2,4-oxadiazol-3-yl)methyl)-5-(2,2,2-trifluoroethoxy)picolinamide
CID 56928691
4-(4-chlorophenyl)-N-((3-isopropyl-1,2,4-oxadiazol-5-yl)methyl)-5-(2,2,2-trifluoroethoxy)picolinamide
CID 56928692
5-(4-chlorophenyl)-N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 56929463
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)ethyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide
CID 67344841

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one (CID 158988053) is 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one is O=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one?
The InChIKey is NFKMCIWIRHTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3/c22-15-6-4-12(5-7-15)19-27-16(11-31-19)2-1-3-17(30)13-8-14(10-26-9-13)18-28-20(32-29-18)21(23,24)25/h4-11H,1-3H2.
What are the key properties of 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one?
4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one has a molecular weight of 462.82 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one is sourced from PubChem (CID 158988053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).