N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide

C28H30FN3O — CID 55537878

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C28H30FN3O/c29-24-9-7-23(8-10-24)28(15-4-16-28)27(33)30-25-11-13-26(14-12-25)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2,(H,30,33)
InChIKeyQJJBAQTZNCKFMC-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.21
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 55537878) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID55537878
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C28H30FN3O/c29-24-9-7-23(8-10-24)28(15-4-16-28)27(33)30-25-11-13-26(14-12-25)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2,(H,30,33)
InChIKeyQJJBAQTZNCKFMC-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
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

2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-4-phenyloxane-4-carboxamide
CID 29140903
N-(4-bromophenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 110439174
4-(4-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]-N'-phenylpiperidine-4-carbohydrazide
CID 90830849
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 28624319
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-(4-fluorophenyl)-N-(3-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
CID 55979337
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 55537878) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1(c2ccc(F)cc2)CCC1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is QJJBAQTZNCKFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c29-24-9-7-23(8-10-24)28(15-4-16-28)27(33)30-25-11-13-26(14-12-25)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2,(H,30,33).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 55537878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).