2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide

C22H22F2N4O2 — CID 134000738

IUPAC2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H22F2N4O2/c23-17-8-9-19(20(24)13-17)22(30)26-11-4-7-21(29)25-12-10-16-14-27-28(15-16)18-5-2-1-3-6-18/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,25,29)(H,26,30)
InChIKeyPLGBIFDKZYKFIU-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.02
Rot. Bonds9

About 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide

2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide (PubChem CID 134000738) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide
PubChem CID134000738
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H22F2N4O2/c23-17-8-9-19(20(24)13-17)22(30)26-11-4-7-21(29)25-12-10-16-14-27-28(15-16)18-5-2-1-3-6-18/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,25,29)(H,26,30)
InChIKeyPLGBIFDKZYKFIU-UHFFFAOYSA-N
XLogP3.02
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.02
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

2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[4-(2-imidazo[1,2-a]pyridin-2-ylethylamino)-4-oxobutyl]benzamide
CID 32834586
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000560
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18288048

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide (CID 134000738) is 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide?
The InChIKey is PLGBIFDKZYKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-17-8-9-19(20(24)13-17)22(30)26-11-4-7-21(29)25-12-10-16-14-27-28(15-16)18-5-2-1-3-6-18/h1-3,5-6,8-9,13-15H,4,7,10-12H2,(H,25,29)(H,26,30).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide has a molecular weight of 412.44 g/mol, XLogP of 3.02, 9 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-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide is sourced from PubChem (CID 134000738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).