N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide

C28H34ClN5O3 — CID 42672554

IUPACN-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(C(=O)N2CCCC2)c1)C1CCCC1
InChIInChI=1S/C28H34ClN5O3/c29-21-8-5-9-22(18-21)31-28(37)34-16-14-32(15-17-34)25-11-10-23(30-26(35)20-6-1-2-7-20)19-24(25)27(36)33-12-3-4-13-33/h5,8-11,18-20H,1-4,6-7,12-17H2,(H,30,35)(H,31,37)
InChIKeyZSJYWXRECLBCDL-UHFFFAOYSA-N
MW524.07 g/mol
LogP5.06
Rot. Bonds5

About N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide (PubChem CID 42672554) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
PubChem CID42672554
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC NameN-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(C(=O)N2CCCC2)c1)C1CCCC1
InChIInChI=1S/C28H34ClN5O3/c29-21-8-5-9-22(18-21)31-28(37)34-16-14-32(15-17-34)25-11-10-23(30-26(35)20-6-1-2-7-20)19-24(25)27(36)33-12-3-4-13-33/h5,8-11,18-20H,1-4,6-7,12-17H2,(H,30,35)(H,31,37)
InChIKeyZSJYWXRECLBCDL-UHFFFAOYSA-N
XLogP5.06
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 55.06
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

4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 1064562
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678380
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide (CID 42672554) is N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(C(=O)N2CCCC2)c1)C1CCCC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZSJYWXRECLBCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c29-21-8-5-9-22(18-21)31-28(37)34-16-14-32(15-17-34)25-11-10-23(30-26(35)20-6-1-2-7-20)19-24(25)27(36)33-12-3-4-13-33/h5,8-11,18-20H,1-4,6-7,12-17H2,(H,30,35)(H,31,37).
What are the key properties of N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42672554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).