N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide

C27H28F2N4O2 — CID 157371332

IUPACN-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
SMILESNN1CCN(c2ccc(F)cc2CC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H28F2N4O2/c28-21-10-11-25(32-12-14-33(30)15-13-32)20(17-21)18-26(34)24(16-19-6-2-1-3-7-19)31-27(35)22-8-4-5-9-23(22)29/h1-11,17,24H,12-16,18,30H2,(H,31,35)
InChIKeyNCRDETACVRTLKV-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.11
Rot. Bonds8

About N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide

N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide (PubChem CID 157371332) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
PubChem CID157371332
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC NameN-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
SMILESNN1CCN(c2ccc(F)cc2CC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C27H28F2N4O2/c28-21-10-11-25(32-12-14-33(30)15-13-32)20(17-21)18-26(34)24(16-19-6-2-1-3-7-19)31-27(35)22-8-4-5-9-23(22)29/h1-11,17,24H,12-16,18,30H2,(H,31,35)
InChIKeyNCRDETACVRTLKV-UHFFFAOYSA-N
XLogP3.11
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-fluoro-2-morpholin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 148820578
tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 158579821
[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
CID 158287580
2,4-difluoro-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51130305
N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 118296383
N-[4-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide;N-[4-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(5-fluoro-2-piperazin-1-ylphenyl)-3-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 158168570
N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
CID 156551082
[(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475916
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037935
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 45370048
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide (CID 157371332) is N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide is NN1CCN(c2ccc(F)cc2CC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide?
The InChIKey is NCRDETACVRTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c28-21-10-11-25(32-12-14-33(30)15-13-32)20(17-21)18-26(34)24(16-19-6-2-1-3-7-19)31-27(35)22-8-4-5-9-23(22)29/h1-11,17,24H,12-16,18,30H2,(H,31,35).
What are the key properties of N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide?
N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide has a molecular weight of 478.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 157371332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).