1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea

C22H30ClFN4O3 — CID 55724164

IUPAC1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESO=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)NC1CCCCC1
InChIInChI=1S/C22H30ClFN4O3/c23-16-8-9-19(24)18(15-16)21(30)28-13-11-27(12-14-28)20(29)7-4-10-25-22(31)26-17-5-2-1-3-6-17/h8-9,15,17H,1-7,10-14H2,(H2,25,26,31)
InChIKeyBNZQZIPMGBDANZ-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.18
Rot. Bonds6

About 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea

1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea (PubChem CID 55724164) has the molecular formula C22H30ClFN4O3 and a molecular weight of 452.96 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
PubChem CID55724164
Molecular FormulaC22H30ClFN4O3
Molecular Weight452.96 g/mol
Exact Mass452.20
IUPAC Name1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESO=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)NC1CCCCC1
InChIInChI=1S/C22H30ClFN4O3/c23-16-8-9-19(24)18(15-16)21(30)28-13-11-27(12-14-28)20(29)7-4-10-25-22(31)26-17-5-2-1-3-6-17/h8-9,15,17H,1-7,10-14H2,(H2,25,26,31)
InChIKeyBNZQZIPMGBDANZ-UHFFFAOYSA-N
XLogP3.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.18
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

1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea (CID 55724164) is 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea is O=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)NC1CCCCC1.
What is the InChIKey of 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The InChIKey is BNZQZIPMGBDANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O3/c23-16-8-9-19(24)18(15-16)21(30)28-13-11-27(12-14-28)20(29)7-4-10-25-22(31)26-17-5-2-1-3-6-17/h8-9,15,17H,1-7,10-14H2,(H2,25,26,31).
What are the key properties of 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea has a molecular weight of 452.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea is sourced from PubChem (CID 55724164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).