[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea

C22H25Cl2N5O2 — CID 123301688

IUPAC[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1N1CCC(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H25Cl2N5O2/c23-16-3-1-15(2-4-16)21(30)28-11-9-27(10-12-28)18-7-8-29(14-18)20-6-5-17(24)13-19(20)26-22(25)31/h1-6,13,18H,7-12,14H2,(H3,25,26,31)
InChIKeyJARJATHUMNSGBK-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.52
Rot. Bonds4

About [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea

[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea (PubChem CID 123301688) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
PubChem CID123301688
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC Name[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(Cl)ccc1N1CCC(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H25Cl2N5O2/c23-16-3-1-15(2-4-16)21(30)28-11-9-27(10-12-28)18-7-8-29(14-18)20-6-5-17(24)13-19(20)26-22(25)31/h1-6,13,18H,7-12,14H2,(H3,25,26,31)
InChIKeyJARJATHUMNSGBK-UHFFFAOYSA-N
XLogP3.52
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
N-[5-chloro-2-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 143257076
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea
CID 69173021
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
(3R)-1-(4-chlorobenzoyl)-N-(5-chloro-2-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 41136129
(3S)-1-(4-chlorobenzoyl)-N-(5-chloro-2-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 41136127
1-(4-chlorobenzoyl)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 112794351
[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 69173020
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 143257075
4-[(3S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]-1-methyl-2-(trifluoromethyl)-2H-quinazoline-6-carbonitrile
CID 143255959

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea (CID 123301688) is [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea is NC(=O)Nc1cc(Cl)ccc1N1CCC(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea?
The InChIKey is JARJATHUMNSGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c23-16-3-1-15(2-4-16)21(30)28-11-9-27(10-12-28)18-7-8-29(14-18)20-6-5-17(24)13-19(20)26-22(25)31/h1-6,13,18H,7-12,14H2,(H3,25,26,31).
What are the key properties of [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea?
[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea has a molecular weight of 462.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 123301688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).