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

C15H14F4N2O2 — CID 46937583

IUPAC5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@@H]2CCN[C@H](c3ccc(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C15H14F4N2O2/c16-11-5-8(1-2-10(11)15(17,18)19)12-6-9(3-4-20-12)13-7-14(22)21-23-13/h1-2,5,7,9,12,20H,3-4,6H2,(H,21,22)/t9-,12+/m1/s1
InChIKeyDNFGQUIYNMPCAT-SKDRFNHKSA-N
MW330.28 g/mol
LogP3.33
Rot. Bonds2

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

5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 46937583) has the molecular formula C15H14F4N2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID46937583
Molecular FormulaC15H14F4N2O2
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@@H]2CCN[C@H](c3ccc(C(F)(F)F)c(F)c3)C2)o[nH]1
InChIInChI=1S/C15H14F4N2O2/c16-11-5-8(1-2-10(11)15(17,18)19)12-6-9(3-4-20-12)13-7-14(22)21-23-13/h1-2,5,7,9,12,20H,3-4,6H2,(H,21,22)/t9-,12+/m1/s1
InChIKeyDNFGQUIYNMPCAT-SKDRFNHKSA-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-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 46937583) is 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4R)-2-[3-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)c(F)c3)C2)o[nH]1.
What is the InChIKey of 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is DNFGQUIYNMPCAT-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H14F4N2O2/c16-11-5-8(1-2-10(11)15(17,18)19)12-6-9(3-4-20-12)13-7-14(22)21-23-13/h1-2,5,7,9,12,20H,3-4,6H2,(H,21,22)/t9-,12+/m1/s1.
What are the key properties of 5-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4R)-2-[3-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-[(2S,4R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 46937583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).