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

C15H13F5N2O2 — CID 46937527

IUPAC5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3cc(F)c(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C15H13F5N2O2/c16-9-3-8(4-10(17)14(9)15(18,19)20)11-5-7(1-2-21-11)12-6-13(23)22-24-12/h3-4,6-7,11,21H,1-2,5H2,(H,22,23)/t7-,11+/m0/s1
InChIKeyKMFYGVSNAILITN-WRWORJQWSA-N
MW348.27 g/mol
LogP3.47
Rot. Bonds2

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

5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 46937527) has the molecular formula C15H13F5N2O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID46937527
Molecular FormulaC15H13F5N2O2
Molecular Weight348.27 g/mol
Exact Mass348.09
IUPAC Name5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3cc(F)c(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C15H13F5N2O2/c16-9-3-8(4-10(17)14(9)15(18,19)20)11-5-7(1-2-21-11)12-6-13(23)22-24-12/h3-4,6-7,11,21H,1-2,5H2,(H,22,23)/t7-,11+/m0/s1
InChIKeyKMFYGVSNAILITN-WRWORJQWSA-N
XLogP3.47
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.47
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-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 46937527) is 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@@H](c3cc(F)c(C(F)(F)F)c(F)c3)C2)o[nH]1.
What is the InChIKey of 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is KMFYGVSNAILITN-WRWORJQWSA-N. The full InChI is InChI=1S/C15H13F5N2O2/c16-9-3-8(4-10(17)14(9)15(18,19)20)11-5-7(1-2-21-11)12-6-13(23)22-24-12/h3-4,6-7,11,21H,1-2,5H2,(H,22,23)/t7-,11+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2R,4S)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 348.27 g/mol, XLogP of 3.47, 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-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 46937527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).