4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one

C22H15F4N3O2S — CID 159000305

IUPAC4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F4N3O2S/c23-16-9-7-13(8-10-16)17-12-32-19(27-17)6-2-5-18(30)14-3-1-4-15(11-14)20-28-21(31-29-20)22(24,25)26/h1,3-4,7-12H,2,5-6H2
InChIKeyXAXBSQMPRBDLDB-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.22
Rot. Bonds7

About 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one

4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (PubChem CID 159000305) has the molecular formula C22H15F4N3O2S and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
PubChem CID159000305
Molecular FormulaC22H15F4N3O2S
Molecular Weight461.44 g/mol
Exact Mass461.08
IUPAC Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F4N3O2S/c23-16-9-7-13(8-10-16)17-12-32-19(27-17)6-2-5-18(30)14-3-1-4-15(11-14)20-28-21(31-29-20)22(24,25)26/h1,3-4,7-12H,2,5-6H2
InChIKeyXAXBSQMPRBDLDB-UHFFFAOYSA-N
XLogP6.22
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
CID 158239514
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
N-[[4-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71244911
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158026151
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 38931913
2-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole
CID 82117610
N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 100729318
methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
CID 94276835
2-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]acetic acid
CID 67881091
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
CID 147853907

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (CID 159000305) is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is O=C(CCCc1nc(-c2ccc(F)cc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The InChIKey is XAXBSQMPRBDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2S/c23-16-9-7-13(8-10-16)17-12-32-19(27-17)6-2-5-18(30)14-3-1-4-15(11-14)20-28-21(31-29-20)22(24,25)26/h1,3-4,7-12H,2,5-6H2.
What are the key properties of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one has a molecular weight of 461.44 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is sourced from PubChem (CID 159000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).