4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C25H19F2N3O2 — CID 168957732

IUPAC4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(N2CC(F)(F)CCC2=O)cc1
InChIInChI=1S/C25H19F2N3O2/c26-25(27)14-13-23(31)30(17-25)22-11-8-19(9-12-22)24(32)29-21-6-3-4-18(16-21)7-10-20-5-1-2-15-28-20/h1-6,8-9,11-12,15-16H,13-14,17H2,(H,29,32)
InChIKeyHKNDFRXNBGWKHX-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.50
Rot. Bonds3

About 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 168957732) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID168957732
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(N2CC(F)(F)CCC2=O)cc1
InChIInChI=1S/C25H19F2N3O2/c26-25(27)14-13-23(31)30(17-25)22-11-8-19(9-12-22)24(32)29-21-6-3-4-18(16-21)7-10-20-5-1-2-15-28-20/h1-6,8-9,11-12,15-16H,13-14,17H2,(H,29,32)
InChIKeyHKNDFRXNBGWKHX-UHFFFAOYSA-N
XLogP4.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
N-[3-methyl-5-(2-pyridin-2-ylethynyl)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 168957701
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 37030532
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
CID 170014783
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
CID 43066858

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 168957732) is 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(N2CC(F)(F)CCC2=O)cc1.
What is the InChIKey of 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is HKNDFRXNBGWKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c26-25(27)14-13-23(31)30(17-25)22-11-8-19(9-12-22)24(32)29-21-6-3-4-18(16-21)7-10-20-5-1-2-15-28-20/h1-6,8-9,11-12,15-16H,13-14,17H2,(H,29,32).
What are the key properties of 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 431.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 168957732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).