N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide

C31H33FN4O3 — CID 42676473

IUPACN-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)C1CCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C31H33FN4O3/c32-26-11-5-10-25(20-26)31(39)35-18-16-34(17-19-35)28-14-12-27(13-15-28)33-29(37)22-36(30(38)24-8-4-9-24)21-23-6-2-1-3-7-23/h1-3,5-7,10-15,20,24H,4,8-9,16-19,21-22H2,(H,33,37)
InChIKeyOWWSJCZUPLEFFL-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.56
Rot. Bonds8

About N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide

N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 42676473) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID42676473
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC NameN-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)C1CCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C31H33FN4O3/c32-26-11-5-10-25(20-26)31(39)35-18-16-34(17-19-35)28-14-12-27(13-15-28)33-29(37)22-36(30(38)24-8-4-9-24)21-23-6-2-1-3-7-23/h1-3,5-7,10-15,20,24H,4,8-9,16-19,21-22H2,(H,33,37)
InChIKeyOWWSJCZUPLEFFL-UHFFFAOYSA-N
XLogP4.56
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 42676526
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
N-[(4-fluorophenyl)methyl]-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 42676212
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675539
2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 83274142

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide (CID 42676473) is N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide is O=C(CN(Cc1ccccc1)C(=O)C1CCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is OWWSJCZUPLEFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c32-26-11-5-10-25(20-26)31(39)35-18-16-34(17-19-35)28-14-12-27(13-15-28)33-29(37)22-36(30(38)24-8-4-9-24)21-23-6-2-1-3-7-23/h1-3,5-7,10-15,20,24H,4,8-9,16-19,21-22H2,(H,33,37).
What are the key properties of N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide?
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 528.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42676473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).