2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H30ClFN4O4 — CID 83274142

IUPAC2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H30ClFN4O4/c1-39-18-17-35(29(38)25-7-2-3-8-26(25)30)20-27(36)32-23-9-11-24(12-10-23)33-13-15-34(16-14-33)28(37)21-5-4-6-22(31)19-21/h2-12,19H,13-18,20H2,1H3,(H,32,36)
InChIKeyPZZOSVZERAYMDE-UHFFFAOYSA-N
MW553.03 g/mol
LogP4.17
Rot. Bonds9

About 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 83274142) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID83274142
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Name2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H30ClFN4O4/c1-39-18-17-35(29(38)25-7-2-3-8-26(25)30)20-27(36)32-23-9-11-24(12-10-23)33-13-15-34(16-14-33)28(37)21-5-4-6-22(31)19-21/h2-12,19H,13-18,20H2,1H3,(H,32,36)
InChIKeyPZZOSVZERAYMDE-UHFFFAOYSA-N
XLogP4.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676466
2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676358
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(2-methoxyethylamino)acetamide
CID 42671719
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676497
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 42676781
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 83274142) is 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is PZZOSVZERAYMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-39-18-17-35(29(38)25-7-2-3-8-26(25)30)20-27(36)32-23-9-11-24(12-10-23)33-13-15-34(16-14-33)28(37)21-5-4-6-22(31)19-21/h2-12,19H,13-18,20H2,1H3,(H,32,36).
What are the key properties of 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 553.03 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 83274142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).