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

C33H29F3N4O3 — CID 42676515

IUPAC4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H29F3N4O3/c34-26-8-4-23(5-9-26)21-40(32(42)24-6-10-27(35)11-7-24)22-31(41)37-29-12-14-30(15-13-29)38-16-18-39(19-17-38)33(43)25-2-1-3-28(36)20-25/h1-15,20H,16-19,21-22H2,(H,37,41)
InChIKeyINMLOCWWOBVPGR-UHFFFAOYSA-N
MW586.61 g/mol
LogP5.35
Rot. Bonds8

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

4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42676515) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42676515
Molecular FormulaC33H29F3N4O3
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H29F3N4O3/c34-26-8-4-23(5-9-26)21-40(32(42)24-6-10-27(35)11-7-24)22-31(41)37-29-12-14-30(15-13-29)38-16-18-39(19-17-38)33(43)25-2-1-3-28(36)20-25/h1-15,20H,16-19,21-22H2,(H,37,41)
InChIKeyINMLOCWWOBVPGR-UHFFFAOYSA-N
XLogP5.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.35
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-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 42676526
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473
4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676466
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
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-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676217

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 42676515) is 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is INMLOCWWOBVPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c34-26-8-4-23(5-9-26)21-40(32(42)24-6-10-27(35)11-7-24)22-31(41)37-29-12-14-30(15-13-29)38-16-18-39(19-17-38)33(43)25-2-1-3-28(36)20-25/h1-15,20H,16-19,21-22H2,(H,37,41).
What are the key properties of 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide?
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 586.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42676515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).