N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide

C28H30BrFN4O2 — CID 1061079

IUPACN-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N(CCN2CCN(C(=O)Nc3ccccc3Br)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H30BrFN4O2/c1-21-6-10-23(11-7-21)27(35)34(20-22-8-12-24(30)13-9-22)19-16-32-14-17-33(18-15-32)28(36)31-26-5-3-2-4-25(26)29/h2-13H,14-20H2,1H3,(H,31,36)
InChIKeyNHHRHENRGJHJAI-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.39
Rot. Bonds7

About N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide

N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 1061079) has the molecular formula C28H30BrFN4O2 and a molecular weight of 553.48 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID1061079
Molecular FormulaC28H30BrFN4O2
Molecular Weight553.48 g/mol
Exact Mass552.15
IUPAC NameN-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N(CCN2CCN(C(=O)Nc3ccccc3Br)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H30BrFN4O2/c1-21-6-10-23(11-7-21)27(35)34(20-22-8-12-24(30)13-9-22)19-16-32-14-17-33(18-15-32)28(36)31-26-5-3-2-4-25(26)29/h2-13H,14-20H2,1H3,(H,31,36)
InChIKeyNHHRHENRGJHJAI-UHFFFAOYSA-N
XLogP5.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]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-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709715
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709601
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
N-(2,4-difluorophenyl)-4-[2-[(4-fluorophenyl)methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709830
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42710281
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide (CID 1061079) is N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide is Cc1ccc(C(=O)N(CCN2CCN(C(=O)Nc3ccccc3Br)CC2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is NHHRHENRGJHJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN4O2/c1-21-6-10-23(11-7-21)27(35)34(20-22-8-12-24(30)13-9-22)19-16-32-14-17-33(18-15-32)28(36)31-26-5-3-2-4-25(26)29/h2-13H,14-20H2,1H3,(H,31,36).
What are the key properties of N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide?
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 553.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 1061079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).