1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide

C18H19F2N3O4 — CID 71815325

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide
SMILESCc1cc(CNC(=O)C2(O)CCCN(Cc3cccc(F)c3F)C2=O)no1
InChIInChI=1S/C18H19F2N3O4/c1-11-8-13(22-27-11)9-21-16(24)18(26)6-3-7-23(17(18)25)10-12-4-2-5-14(19)15(12)20/h2,4-5,8,26H,3,6-7,9-10H2,1H3,(H,21,24)
InChIKeyYGDUKQSKBOTGHQ-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.43
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide (PubChem CID 71815325) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide
PubChem CID71815325
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide
SMILESCc1cc(CNC(=O)C2(O)CCCN(Cc3cccc(F)c3F)C2=O)no1
InChIInChI=1S/C18H19F2N3O4/c1-11-8-13(22-27-11)9-21-16(24)18(26)6-3-7-23(17(18)25)10-12-4-2-5-14(19)15(12)20/h2,4-5,8,26H,3,6-7,9-10H2,1H3,(H,21,24)
InChIKeyYGDUKQSKBOTGHQ-UHFFFAOYSA-N
XLogP1.43
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide (CID 71815325) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide is Cc1cc(CNC(=O)C2(O)CCCN(Cc3cccc(F)c3F)C2=O)no1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide?
The InChIKey is YGDUKQSKBOTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-11-8-13(22-27-11)9-21-16(24)18(26)6-3-7-23(17(18)25)10-12-4-2-5-14(19)15(12)20/h2,4-5,8,26H,3,6-7,9-10H2,1H3,(H,21,24).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxopiperidine-3-carboxamide is sourced from PubChem (CID 71815325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).