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

C16H18F2N2O2 — CID 66732363

IUPAC5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1Cc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O2/c1-20-5-4-11(15-9-16(21)19-22-15)7-13(20)6-10-2-3-12(17)8-14(10)18/h2-3,8-9,11,13H,4-7H2,1H3,(H,19,21)/t11-,13-/m0/s1
InChIKeyHCTHEXLJBSWVAP-AAEUAGOBSA-N
MW308.33 g/mol
LogP2.67
Rot. Bonds3

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

5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66732363) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66732363
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1Cc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O2/c1-20-5-4-11(15-9-16(21)19-22-15)7-13(20)6-10-2-3-12(17)8-14(10)18/h2-3,8-9,11,13H,4-7H2,1H3,(H,19,21)/t11-,13-/m0/s1
InChIKeyHCTHEXLJBSWVAP-AAEUAGOBSA-N
XLogP2.67
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (CID 66732363) is 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is CN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1Cc1ccc(F)cc1F.
What is the InChIKey of 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is HCTHEXLJBSWVAP-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-20-5-4-11(15-9-16(21)19-22-15)7-13(20)6-10-2-3-12(17)8-14(10)18/h2-3,8-9,11,13H,4-7H2,1H3,(H,19,21)/t11-,13-/m0/s1.
What are the key properties of 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 308.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66732363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).