5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

C14H13ClF2N2O2 — CID 46937482

IUPAC5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H13ClF2N2O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12/h3-4,6-7,11,18H,1-2,5H2,(H,19,20)/t7-,11+/m0/s1
InChIKeyWQKOIYPLMRASNW-WRWORJQWSA-N
MW314.72 g/mol
LogP3.11
Rot. Bonds2

About 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 46937482) has the molecular formula C14H13ClF2N2O2 and a molecular weight of 314.72 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID46937482
Molecular FormulaC14H13ClF2N2O2
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1
InChIInChI=1S/C14H13ClF2N2O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12/h3-4,6-7,11,18H,1-2,5H2,(H,19,20)/t7-,11+/m0/s1
InChIKeyWQKOIYPLMRASNW-WRWORJQWSA-N
XLogP3.11
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 46937482) is 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@@H](c3cc(F)c(Cl)c(F)c3)C2)o[nH]1.
What is the InChIKey of 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is WQKOIYPLMRASNW-WRWORJQWSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2/c15-14-9(16)3-8(4-10(14)17)11-5-7(1-2-18-11)12-6-13(20)19-21-12/h3-4,6-7,11,18H,1-2,5H2,(H,19,20)/t7-,11+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 314.72 g/mol, XLogP of 3.11, 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-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 46937482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).