N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide

C22H24ClFN4O3 — CID 87036549

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide
SMILESO=C(CCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN4O3/c23-16-7-9-17(10-8-16)26-20(29)6-3-11-25-22(31)28-14-12-27(13-15-28)21(30)18-4-1-2-5-19(18)24/h1-2,4-5,7-10H,3,6,11-15H2,(H,25,31)(H,26,29)
InChIKeyHYNWZUUDTLUDQR-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.37
Rot. Bonds6

About N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide

N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide (PubChem CID 87036549) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide
PubChem CID87036549
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide
SMILESO=C(CCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN4O3/c23-16-7-9-17(10-8-16)26-20(29)6-3-11-25-22(31)28-14-12-27(13-15-28)21(30)18-4-1-2-5-19(18)24/h1-2,4-5,7-10H,3,6,11-15H2,(H,25,31)(H,26,29)
InChIKeyHYNWZUUDTLUDQR-UHFFFAOYSA-N
XLogP3.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 5061478
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
4-chloro-N-[4-oxo-4-[2-(piperidine-1-carbonyl)anilino]butyl]benzamide
CID 26905508
4-(2-fluorobenzoyl)piperazine-1-carbohydrazide
CID 82304393
N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
CID 86884511
N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47985502
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(2-fluorophenyl)methanone;hydrochloride
CID 21275355
N-[4-(4-chloroanilino)-4-oxobutyl]-2-methylpiperidine-1-carboxamide
CID 60544613
N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
CID 111184705
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
N-[4-(4-chloroanilino)-4-oxobutyl]-4-fluoro-2-iodobenzamide
CID 55861961

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide (CID 87036549) is N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide is O=C(CCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The InChIKey is HYNWZUUDTLUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c23-16-7-9-17(10-8-16)26-20(29)6-3-11-25-22(31)28-14-12-27(13-15-28)21(30)18-4-1-2-5-19(18)24/h1-2,4-5,7-10H,3,6,11-15H2,(H,25,31)(H,26,29).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide has a molecular weight of 446.91 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 87036549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).