4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C29H31ClFN5O3 — CID 83272882

IUPAC4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H31ClFN5O3/c1-20(2)36(28(38)23-7-3-4-8-24(23)30)19-27(37)32-21-11-13-22(14-12-21)34-15-17-35(18-16-34)29(39)33-26-10-6-5-9-25(26)31/h3-14,20H,15-19H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyCBJAJHQBOUWAGX-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.32
Rot. Bonds7

About 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 83272882) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID83272882
Molecular FormulaC29H31ClFN5O3
Molecular Weight552.05 g/mol
Exact Mass551.21
IUPAC Name4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H31ClFN5O3/c1-20(2)36(28(38)23-7-3-4-8-24(23)30)19-27(37)32-21-11-13-22(14-12-21)34-15-17-35(18-16-34)29(39)33-26-10-6-5-9-25(26)31/h3-14,20H,15-19H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyCBJAJHQBOUWAGX-UHFFFAOYSA-N
XLogP5.32
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676497
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 42676390
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676358
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91077574
N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676678
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 83272882) is 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is CC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is CBJAJHQBOUWAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-20(2)36(28(38)23-7-3-4-8-24(23)30)19-27(37)32-21-11-13-22(14-12-21)34-15-17-35(18-16-34)29(39)33-26-10-6-5-9-25(26)31/h3-14,20H,15-19H2,1-2H3,(H,32,37)(H,33,39).
What are the key properties of 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 552.05 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 83272882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).