N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide

C32H34F2N4O3 — CID 42676526

IUPACN-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)C1CCCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C32H34F2N4O3/c33-26-10-8-23(9-11-26)21-38(31(40)24-4-1-2-5-24)22-30(39)35-28-12-14-29(15-13-28)36-16-18-37(19-17-36)32(41)25-6-3-7-27(34)20-25/h3,6-15,20,24H,1-2,4-5,16-19,21-22H2,(H,35,39)
InChIKeyCDZWDHHUAIAYQR-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide

N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide (PubChem CID 42676526) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
PubChem CID42676526
Molecular FormulaC32H34F2N4O3
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC NameN-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)C1CCCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C32H34F2N4O3/c33-26-10-8-23(9-11-26)21-38(31(40)24-4-1-2-5-24)22-30(39)35-28-12-14-29(15-13-28)36-16-18-37(19-17-36)32(41)25-6-3-7-27(34)20-25/h3,6-15,20,24H,1-2,4-5,16-19,21-22H2,(H,35,39)
InChIKeyCDZWDHHUAIAYQR-UHFFFAOYSA-N
XLogP5.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.08
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-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
N-[(4-fluorophenyl)methyl]-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 42676212
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
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676466
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide (CID 42676526) is N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide is O=C(CN(Cc1ccc(F)cc1)C(=O)C1CCCC1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide?
The InChIKey is CDZWDHHUAIAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c33-26-10-8-23(9-11-26)21-38(31(40)24-4-1-2-5-24)22-30(39)35-28-12-14-29(15-13-28)36-16-18-37(19-17-36)32(41)25-6-3-7-27(34)20-25/h3,6-15,20,24H,1-2,4-5,16-19,21-22H2,(H,35,39).
What are the key properties of N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide?
N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide has a molecular weight of 560.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide is sourced from PubChem (CID 42676526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).