4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C30H32FN5O3 — CID 42676628

IUPAC4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)C1CC1)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C30H32FN5O3/c31-26-8-4-5-9-27(26)33-30(39)35-18-16-34(17-19-35)25-14-12-24(13-15-25)32-28(37)21-36(29(38)23-10-11-23)20-22-6-2-1-3-7-22/h1-9,12-15,23H,10-11,16-21H2,(H,32,37)(H,33,39)
InChIKeyOGFYAWBEYWULBA-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.56
Rot. Bonds8

About 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42676628) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID42676628
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)C1CC1)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C30H32FN5O3/c31-26-8-4-5-9-27(26)33-30(39)35-18-16-34(17-19-35)25-14-12-24(13-15-25)32-28(37)21-36(29(38)23-10-11-23)20-22-6-2-1-3-7-22/h1-9,12-15,23H,10-11,16-21H2,(H,32,37)(H,33,39)
InChIKeyOGFYAWBEYWULBA-UHFFFAOYSA-N
XLogP4.56
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
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

4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676680
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 42676526
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-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676579
N-tert-butyl-4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677163
2-[acetyl(benzyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113161313

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 42676628) is 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(CN(Cc1ccccc1)C(=O)C1CC1)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is OGFYAWBEYWULBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c31-26-8-4-5-9-27(26)33-30(39)35-18-16-34(17-19-35)25-14-12-24(13-15-25)32-28(37)21-36(29(38)23-10-11-23)20-22-6-2-1-3-7-22/h1-9,12-15,23H,10-11,16-21H2,(H,32,37)(H,33,39).
What are the key properties of 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42676628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).