2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C30H33FN4O5 — CID 42676217

IUPAC2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C30H33FN4O5/c1-39-21-29(37)35(19-22-3-7-24(31)8-4-22)20-28(36)32-25-9-11-26(12-10-25)33-15-17-34(18-16-33)30(38)23-5-13-27(40-2)14-6-23/h3-14H,15-21H2,1-2H3,(H,32,36)
InChIKeyUAECOJFPLGVKNM-UHFFFAOYSA-N
MW548.62 g/mol
LogP3.41
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 42676217) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID42676217
Molecular FormulaC30H33FN4O5
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Name2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C30H33FN4O5/c1-39-21-29(37)35(19-22-3-7-24(31)8-4-22)20-28(36)32-25-9-11-26(12-10-25)33-15-17-34(18-16-33)30(38)23-5-13-27(40-2)14-6-23/h3-14H,15-21H2,1-2H3,(H,32,36)
InChIKeyUAECOJFPLGVKNM-UHFFFAOYSA-N
XLogP3.41
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
N-[(4-fluorophenyl)methyl]-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 42676212
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 42676189
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42676144
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
2-[acetyl(propan-2-yl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 83279258

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 42676217) is 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is COCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is UAECOJFPLGVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-39-21-29(37)35(19-22-3-7-24(31)8-4-22)20-28(36)32-25-9-11-26(12-10-25)33-15-17-34(18-16-33)30(38)23-5-13-27(40-2)14-6-23/h3-14H,15-21H2,1-2H3,(H,32,36).
What are the key properties of 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 548.62 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 42676217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).