4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide

C28H31ClFN5O2 — CID 42709985

IUPAC4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H31ClFN5O2/c1-21-5-2-3-8-26(21)32-28(37)34-16-13-33(14-17-34)15-18-35(20-22-9-11-24(30)12-10-22)27(36)31-25-7-4-6-23(29)19-25/h2-12,19H,13-18,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyWNBJGBSJMFECRW-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.67
Rot. Bonds7

About 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide

4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 42709985) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID42709985
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H31ClFN5O2/c1-21-5-2-3-8-26(21)32-28(37)34-16-13-33(14-17-34)15-18-35(20-22-9-11-24(30)12-10-22)27(36)31-25-7-4-6-23(29)19-25/h2-12,19H,13-18,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyWNBJGBSJMFECRW-UHFFFAOYSA-N
XLogP5.67
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)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

N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709601
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-(3-bromophenyl)-4-[2-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709975
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide (CID 42709985) is 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1NC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is WNBJGBSJMFECRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-21-5-2-3-8-26(21)32-28(37)34-16-13-33(14-17-34)15-18-35(20-22-9-11-24(30)12-10-22)27(36)31-25-7-4-6-23(29)19-25/h2-12,19H,13-18,20H2,1H3,(H,31,36)(H,32,37).
What are the key properties of 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42709985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).