1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride

C19H22Cl2FN3O2 — CID 119836988

IUPAC1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(N)c3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C19H20FN3O2.2ClH/c1-13(24)14-5-6-18(17(20)12-14)22-7-9-23(10-8-22)19(25)15-3-2-4-16(21)11-15;;/h2-6,11-12H,7-10,21H2,1H3;2*1H
InChIKeyAMEHZMRINOZLLQ-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.42
Rot. Bonds3

About 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride

1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride (PubChem CID 119836988) has the molecular formula C19H22Cl2FN3O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
PubChem CID119836988
Molecular FormulaC19H22Cl2FN3O2
Molecular Weight414.31 g/mol
Exact Mass413.11
IUPAC Name1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(N)c3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C19H20FN3O2.2ClH/c1-13(24)14-5-6-18(17(20)12-14)22-7-9-23(10-8-22)19(25)15-3-2-4-16(21)11-15;;/h2-6,11-12H,7-10,21H2,1H3;2*1H
InChIKeyAMEHZMRINOZLLQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
1-[4-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18120080
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 143096143
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836968
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[3-fluoro-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17400897
1-[4-[4-(2,3-dihydro-1,4-dioxine-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24552330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride (CID 119836988) is 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride is CC(=O)c1ccc(N2CCN(C(=O)c3cccc(N)c3)CC2)c(F)c1.Cl.Cl.
What is the InChIKey of 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
The InChIKey is AMEHZMRINOZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2.2ClH/c1-13(24)14-5-6-18(17(20)12-14)22-7-9-23(10-8-22)19(25)15-3-2-4-16(21)11-15;;/h2-6,11-12H,7-10,21H2,1H3;2*1H.
What are the key properties of 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride?
1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride has a molecular weight of 414.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride is sourced from PubChem (CID 119836988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).