4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C30H31ClFN5O3 — CID 42678912

IUPAC4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C30H31ClFN5O3/c31-24-9-3-2-8-22(24)28(38)33-21-12-13-27(23(20-21)29(39)36-14-6-1-7-15-36)35-16-18-37(19-17-35)30(40)34-26-11-5-4-10-25(26)32/h2-5,8-13,20H,1,6-7,14-19H2,(H,33,38)(H,34,40)
InChIKeyDBZSILFPJFATFY-UHFFFAOYSA-N
MW564.06 g/mol
LogP5.71
Rot. Bonds5

About 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42678912) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID42678912
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC Name4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C30H31ClFN5O3/c31-24-9-3-2-8-22(24)28(38)33-21-12-13-27(23(20-21)29(39)36-14-6-1-7-15-36)35-16-18-37(19-17-35)30(40)34-26-11-5-4-10-25(26)32/h2-5,8-13,20H,1,6-7,14-19H2,(H,33,38)(H,34,40)
InChIKeyDBZSILFPJFATFY-UHFFFAOYSA-N
XLogP5.71
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.71
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-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)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-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923
N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42678926
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679634
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 42678912) is 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl.
What is the InChIKey of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is DBZSILFPJFATFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c31-24-9-3-2-8-22(24)28(38)33-21-12-13-27(23(20-21)29(39)36-14-6-1-7-15-36)35-16-18-37(19-17-35)30(40)34-26-11-5-4-10-25(26)32/h2-5,8-13,20H,1,6-7,14-19H2,(H,33,38)(H,34,40).
What are the key properties of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).