N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide

C24H23ClFN3O — CID 37251039

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C24H23ClFN3O/c25-21-7-4-8-22(26)23(21)24(30)27-19-9-11-20(12-10-19)29-15-13-28(14-16-29)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,27,30)
InChIKeyDBSJWABZFFIWOH-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.05
Rot. Bonds5

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide (PubChem CID 37251039) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
PubChem CID37251039
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C24H23ClFN3O/c25-21-7-4-8-22(26)23(21)24(30)27-19-9-11-20(12-10-19)29-15-13-28(14-16-29)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,27,30)
InChIKeyDBSJWABZFFIWOH-UHFFFAOYSA-N
XLogP5.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.05
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

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
2-chloro-6-fluoro-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]benzohydrazide
CID 7551003
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
1-[[4-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 56506760
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
2-chloro-6-fluoro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 51300305
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 30499426
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide (CID 37251039) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide?
The InChIKey is DBSJWABZFFIWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c25-21-7-4-8-22(26)23(21)24(30)27-19-9-11-20(12-10-19)29-15-13-28(14-16-29)17-18-5-2-1-3-6-18/h1-12H,13-17H2,(H,27,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide has a molecular weight of 423.92 g/mol, XLogP of 5.05, 5 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]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 37251039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).