4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one

C22H23F4N3O2S — CID 68629731

IUPAC4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(C(=O)CN1CCC(c2nc(C3=NOC(c4ccccc4F)C3)cs2)CC1)C(F)(F)F
InChIInChI=1S/C22H23F4N3O2S/c1-13(22(24,25)26)19(30)11-29-8-6-14(7-9-29)21-27-18(12-32-21)17-10-20(31-28-17)15-4-2-3-5-16(15)23/h2-5,12-14,20H,6-11H2,1H3
InChIKeyQHCABCXGXXLGNG-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.09
Rot. Bonds6

About 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one

4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one (PubChem CID 68629731) has the molecular formula C22H23F4N3O2S and a molecular weight of 469.50 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one
PubChem CID68629731
Molecular FormulaC22H23F4N3O2S
Molecular Weight469.50 g/mol
Exact Mass469.14
IUPAC Name4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(C(=O)CN1CCC(c2nc(C3=NOC(c4ccccc4F)C3)cs2)CC1)C(F)(F)F
InChIInChI=1S/C22H23F4N3O2S/c1-13(22(24,25)26)19(30)11-29-8-6-14(7-9-29)21-27-18(12-32-21)17-10-20(31-28-17)15-4-2-3-5-16(15)23/h2-5,12-14,20H,6-11H2,1H3
InChIKeyQHCABCXGXXLGNG-UHFFFAOYSA-N
XLogP5.09
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one with MolForge

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Related Compounds

1-[2-[3-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanone
CID 150610569
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-phenylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 68761082
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-iodoethanone
CID 89195089
2-(azetidin-1-yl)-1-[4-[4-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 135362573
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 175319388
methanethiol;1-[4-[4-[5-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 143838734
tert-butyl 4-[4-[5-[2-(cyclohexylmethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67244056
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone
CID 171776163
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 66584687
2,4-bis[4-[4-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
CID 174678790

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one (CID 68629731) is 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one is CC(C(=O)CN1CCC(c2nc(C3=NOC(c4ccccc4F)C3)cs2)CC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one?
The InChIKey is QHCABCXGXXLGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O2S/c1-13(22(24,25)26)19(30)11-29-8-6-14(7-9-29)21-27-18(12-32-21)17-10-20(31-28-17)15-4-2-3-5-16(15)23/h2-5,12-14,20H,6-11H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one?
4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one has a molecular weight of 469.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-[5-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 68629731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).