4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide

C33H38FN5O3 — CID 42676689

IUPAC4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C33H38FN5O3/c34-27-11-7-10-26(22-27)32(41)39(23-25-8-3-1-4-9-25)24-31(40)35-29-14-16-30(17-15-29)37-18-20-38(21-19-37)33(42)36-28-12-5-2-6-13-28/h1,3-4,7-11,14-17,22,28H,2,5-6,12-13,18-21,23-24H2,(H,35,40)(H,36,42)
InChIKeyNGEMHFAFOBDOET-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.27
Rot. Bonds8

About 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide

4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 42676689) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID42676689
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Name4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C33H38FN5O3/c34-27-11-7-10-26(22-27)32(41)39(23-25-8-3-1-4-9-25)24-31(40)35-29-14-16-30(17-15-29)37-18-20-38(21-19-37)33(42)36-28-12-5-2-6-13-28/h1,3-4,7-11,14-17,22,28H,2,5-6,12-13,18-21,23-24H2,(H,35,40)(H,36,42)
InChIKeyNGEMHFAFOBDOET-UHFFFAOYSA-N
XLogP5.27
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.27
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

N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676680
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675539
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]cyclopentanecarboxamide
CID 42676526
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676735
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide (CID 42676689) is 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is NGEMHFAFOBDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c34-27-11-7-10-26(22-27)32(41)39(23-25-8-3-1-4-9-25)24-31(40)35-29-14-16-30(17-15-29)37-18-20-38(21-19-37)33(42)36-28-12-5-2-6-13-28/h1,3-4,7-11,14-17,22,28H,2,5-6,12-13,18-21,23-24H2,(H,35,40)(H,36,42).
What are the key properties of 4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 5.27, 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-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 42676689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).