N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide

C35H35FN4O4 — CID 42676324

IUPACN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C35H35FN4O4/c1-25-3-7-27(8-4-25)34(42)39-21-19-38(20-22-39)31-15-13-30(14-16-31)37-33(41)24-40(23-26-5-11-29(36)12-6-26)35(43)28-9-17-32(44-2)18-10-28/h3-18H,19-24H2,1-2H3,(H,37,41)
InChIKeyHKHDVBKGUJXOQI-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.39
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide (PubChem CID 42676324) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
PubChem CID42676324
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C35H35FN4O4/c1-25-3-7-27(8-4-25)34(42)39-21-19-38(20-22-39)31-15-13-30(14-16-31)37-33(41)24-40(23-26-5-11-29(36)12-6-26)35(43)28-9-17-32(44-2)18-10-28/h3-18H,19-24H2,1-2H3,(H,37,41)
InChIKeyHKHDVBKGUJXOQI-UHFFFAOYSA-N
XLogP5.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.39
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

2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676217
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
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-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3904974
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676767

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide (CID 42676324) is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide is COc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide?
The InChIKey is HKHDVBKGUJXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-25-3-7-27(8-4-25)34(42)39-21-19-38(20-22-39)31-15-13-30(14-16-31)37-33(41)24-40(23-26-5-11-29(36)12-6-26)35(43)28-9-17-32(44-2)18-10-28/h3-18H,19-24H2,1-2H3,(H,37,41).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide?
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide has a molecular weight of 594.69 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42676324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).