2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide

C20H22F2N4O2 — CID 120732163

IUPAC2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
SMILESO=C(NCCCC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N4O2/c21-15-5-6-16(17(22)11-15)20(28)25-8-2-4-19(27)26-10-9-24-13-18(26)14-3-1-7-23-12-14/h1,3,5-7,11-12,18,24H,2,4,8-10,13H2,(H,25,28)
InChIKeyPYYDFOKBWAZAOH-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.04
Rot. Bonds6

About 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide

2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide (PubChem CID 120732163) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
PubChem CID120732163
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
SMILESO=C(NCCCC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N4O2/c21-15-5-6-16(17(22)11-15)20(28)25-8-2-4-19(27)26-10-9-24-13-18(26)14-3-1-7-23-12-14/h1,3,5-7,11-12,18,24H,2,4,8-10,13H2,(H,25,28)
InChIKeyPYYDFOKBWAZAOH-UHFFFAOYSA-N
XLogP2.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 120737378
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-2-phenylacetamide;hydrochloride
CID 120730149
2,2-dimethyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]propanamide
CID 120731122
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide (CID 120732163) is 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide is O=C(NCCCC(=O)N1CCNCC1c1cccnc1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide?
The InChIKey is PYYDFOKBWAZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c21-15-5-6-16(17(22)11-15)20(28)25-8-2-4-19(27)26-10-9-24-13-18(26)14-3-1-7-23-12-14/h1,3,5-7,11-12,18,24H,2,4,8-10,13H2,(H,25,28).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide has a molecular weight of 388.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 120732163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).