1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea

C24H22ClFN4O2 — CID 1056355

IUPAC1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN4O2/c25-21-16-19(8-11-22(21)26)28-24(32)27-18-6-9-20(10-7-18)29-12-14-30(15-13-29)23(31)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,27,28,32)
InChIKeyMZYUKZVKMUTKNY-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.09
Rot. Bonds4

About 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea

1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 1056355) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID1056355
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN4O2/c25-21-16-19(8-11-22(21)26)28-24(32)27-18-6-9-20(10-7-18)29-12-14-30(15-13-29)23(31)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,27,28,32)
InChIKeyMZYUKZVKMUTKNY-UHFFFAOYSA-N
XLogP5.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-naphthalen-1-ylurea
CID 1056346
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]piperazine-1-carboxylic acid
CID 69450119
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 5224012

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea (CID 1056355) is 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is MZYUKZVKMUTKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c25-21-16-19(8-11-22(21)26)28-24(32)27-18-6-9-20(10-7-18)29-12-14-30(15-13-29)23(31)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,27,28,32).
What are the key properties of 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea?
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 452.92 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 1056355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).