5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one

C16H16F4N2O2 — CID 66732386

IUPAC5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc(C2CCNC(Cc3ccc(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C16H16F4N2O2/c17-13-6-9(1-2-12(13)16(18,19)20)5-11-7-10(3-4-21-11)14-8-15(23)22-24-14/h1-2,6,8,10-11,21H,3-5,7H2,(H,22,23)
InChIKeyNWORTCWFENOSOY-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.20
Rot. Bonds3

About 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one

5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66732386) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66732386
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Name5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc(C2CCNC(Cc3ccc(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C16H16F4N2O2/c17-13-6-9(1-2-12(13)16(18,19)20)5-11-7-10(3-4-21-11)14-8-15(23)22-24-14/h1-2,6,8,10-11,21H,3-5,7H2,(H,22,23)
InChIKeyNWORTCWFENOSOY-UHFFFAOYSA-N
XLogP3.20
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
5-[(2R,4R)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732779
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 87129192
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] acetate
CID 174645029
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid
CID 174656853
5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66978620

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 66732386) is 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc(C2CCNC(Cc3ccc(C(F)(F)F)c(F)c3)C2)o[nH]1.
What is the InChIKey of 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is NWORTCWFENOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c17-13-6-9(1-2-12(13)16(18,19)20)5-11-7-10(3-4-21-11)14-8-15(23)22-24-14/h1-2,6,8,10-11,21H,3-5,7H2,(H,22,23).
What are the key properties of 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 344.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66732386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).