(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one

C15H14F3N3O2 — CID 164643440

IUPAC(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one
SMILESC[C@]1(c2nc(C(F)(F)c3ccc(F)cc3)no2)CCNC(=O)C1
InChIInChI=1S/C15H14F3N3O2/c1-14(6-7-19-11(22)8-14)13-20-12(21-23-13)15(17,18)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyBEWIZKFWDPOSJB-AWEZNQCLSA-N
MW325.29 g/mol
LogP2.52
Rot. Bonds3

About (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one

(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one (PubChem CID 164643440) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one
PubChem CID164643440
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one
SMILESC[C@]1(c2nc(C(F)(F)c3ccc(F)cc3)no2)CCNC(=O)C1
InChIInChI=1S/C15H14F3N3O2/c1-14(6-7-19-11(22)8-14)13-20-12(21-23-13)15(17,18)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyBEWIZKFWDPOSJB-AWEZNQCLSA-N
XLogP2.52
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one?
The IUPAC name of (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one (CID 164643440) is (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one?
The canonical SMILES for (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one is C[C@]1(c2nc(C(F)(F)c3ccc(F)cc3)no2)CCNC(=O)C1.
What is the InChIKey of (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one?
The InChIKey is BEWIZKFWDPOSJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-14(6-7-19-11(22)8-14)13-20-12(21-23-13)15(17,18)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one?
(4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one has a molecular weight of 325.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpiperidin-2-one is sourced from PubChem (CID 164643440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).