2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

C21H18F2N2O2 — CID 90551027

IUPAC2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O2/c22-17-6-3-7-18(23)20(17)21(27)24-13-4-5-15-9-11-16(12-10-15)25-14-2-1-8-19(25)26/h3,6-7,9-12H,1-2,8,13-14H2,(H,24,27)
InChIKeyDLXPUJDCZCKSRW-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.26
Rot. Bonds3

About 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551027) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90551027
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C21H18F2N2O2/c22-17-6-3-7-18(23)20(17)21(27)24-13-4-5-15-9-11-16(12-10-15)25-14-2-1-8-19(25)26/h3,6-7,9-12H,1-2,8,13-14H2,(H,24,27)
InChIKeyDLXPUJDCZCKSRW-UHFFFAOYSA-N
XLogP3.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551302
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551033
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
3-methoxy-1-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90551137
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90551159

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90551027) is 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is DLXPUJDCZCKSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c22-17-6-3-7-18(23)20(17)21(27)24-13-4-5-15-9-11-16(12-10-15)25-14-2-1-8-19(25)26/h3,6-7,9-12H,1-2,8,13-14H2,(H,24,27).
What are the key properties of 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 368.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).