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

C15H14F4N2O2 — CID 46937531

IUPAC5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3ccc(C(F)(F)F)cc3F)C2)o[nH]1
InChIInChI=1S/C15H14F4N2O2/c16-11-6-9(15(17,18)19)1-2-10(11)12-5-8(3-4-20-12)13-7-14(22)21-23-13/h1-2,6-8,12,20H,3-5H2,(H,21,22)/t8-,12+/m0/s1
InChIKeyHQWKAQIFZYHFIR-QPUJVOFHSA-N
MW330.28 g/mol
LogP3.33
Rot. Bonds2

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

5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 46937531) has the molecular formula C15H14F4N2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID46937531
Molecular FormulaC15H14F4N2O2
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3ccc(C(F)(F)F)cc3F)C2)o[nH]1
InChIInChI=1S/C15H14F4N2O2/c16-11-6-9(15(17,18)19)1-2-10(11)12-5-8(3-4-20-12)13-7-14(22)21-23-13/h1-2,6-8,12,20H,3-5H2,(H,21,22)/t8-,12+/m0/s1
InChIKeyHQWKAQIFZYHFIR-QPUJVOFHSA-N
XLogP3.33
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 46937531) is 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@@H](c3ccc(C(F)(F)F)cc3F)C2)o[nH]1.
What is the InChIKey of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is HQWKAQIFZYHFIR-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H14F4N2O2/c16-11-6-9(15(17,18)19)1-2-10(11)12-5-8(3-4-20-12)13-7-14(22)21-23-13/h1-2,6-8,12,20H,3-5H2,(H,21,22)/t8-,12+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 330.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 46937531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).