3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C20H23F2N3O — CID 109021197

IUPAC3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNCc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23F2N3O/c21-17-7-5-16(6-8-17)15-23-10-9-20(26)25-13-11-24(12-14-25)19-4-2-1-3-18(19)22/h1-8,23H,9-15H2
InChIKeySIIQSAZTNKHDAJ-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.79
Rot. Bonds6

About 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 109021197) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID109021197
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNCc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23F2N3O/c21-17-7-5-16(6-8-17)15-23-10-9-20(26)25-13-11-24(12-14-25)19-4-2-1-3-18(19)22/h1-8,23H,9-15H2
InChIKeySIIQSAZTNKHDAJ-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one
CID 109012047
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012792
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethylamino)propan-1-one
CID 109015201
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
3-[3-(dimethylamino)propylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109017069
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
2-(4-fluorophenyl)-1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37405024
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 109021197) is 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCNCc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is SIIQSAZTNKHDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c21-17-7-5-16(6-8-17)15-23-10-9-20(26)25-13-11-24(12-14-25)19-4-2-1-3-18(19)22/h1-8,23H,9-15H2.
What are the key properties of 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 359.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109021197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).