4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C25H25ClFN5O3 — CID 91077574

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C25H25ClFN5O3/c1-35-23-11-6-17(26)16-22(23)29-24(33)28-18-7-9-19(10-8-18)31-12-14-32(15-13-31)25(34)30-21-5-3-2-4-20(21)27/h2-11,16H,12-15H2,1H3,(H,30,34)(H2,28,29,33)
InChIKeyQGSXVGVFYMLNJG-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.49
Rot. Bonds5

About 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 91077574) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID91077574
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C25H25ClFN5O3/c1-35-23-11-6-17(26)16-22(23)29-24(33)28-18-7-9-19(10-8-18)31-12-14-32(15-13-31)25(34)30-21-5-3-2-4-20(21)27/h2-11,16H,12-15H2,1H3,(H,30,34)(H2,28,29,33)
InChIKeyQGSXVGVFYMLNJG-UHFFFAOYSA-N
XLogP5.49
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]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

4-[3-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 11541237
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]piperazine-1-carboxylic acid
CID 69450119
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 91192403
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 69451484
4-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3686318
4-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 113112777
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 91077574) is 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is QGSXVGVFYMLNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-35-23-11-6-17(26)16-22(23)29-24(33)28-18-7-9-19(10-8-18)31-12-14-32(15-13-31)25(34)30-21-5-3-2-4-20(21)27/h2-11,16H,12-15H2,1H3,(H,30,34)(H2,28,29,33).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 91077574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).