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

C30H38ClN5O3 — CID 42678923

IUPAC4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C30H38ClN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39)
InChIKeyJQJAVZBUXHJHSR-UHFFFAOYSA-N
MW552.12 g/mol
LogP5.38
Rot. Bonds5

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

4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 42678923) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID42678923
Molecular FormulaC30H38ClN5O3
Molecular Weight552.12 g/mol
Exact Mass551.27
IUPAC Name4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl
InChIInChI=1S/C30H38ClN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39)
InChIKeyJQJAVZBUXHJHSR-UHFFFAOYSA-N
XLogP5.38
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42678926
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678912
4-(2-chlorophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 17412310
N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42679055
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42672554
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
2-methoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42751223
4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide (CID 42678923) is 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1Cl.
What is the InChIKey of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is JQJAVZBUXHJHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39).
What are the key properties of 4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 552.12 g/mol, XLogP of 5.38, 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-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 42678923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).