3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

C21H25ClFN3O2 — CID 119710239

IUPAC3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-15(19(23)16-6-3-2-4-7-16)20(26)24-10-12-25(13-11-24)21(27)17-8-5-9-18(22)14-17;/h2-9,14-15,19H,10-13,23H2,1H3;1H
InChIKeyMBICQEXSVBEFHM-UHFFFAOYSA-N
MW405.90 g/mol
LogP2.87
Rot. Bonds4

About 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (PubChem CID 119710239) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
PubChem CID119710239
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-15(19(23)16-6-3-2-4-7-16)20(26)24-10-12-25(13-11-24)21(27)17-8-5-9-18(22)14-17;/h2-9,14-15,19H,10-13,23H2,1H3;1H
InChIKeyMBICQEXSVBEFHM-UHFFFAOYSA-N
XLogP2.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120985449
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119888904
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352215

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (CID 119710239) is 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is CC(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
The InChIKey is MBICQEXSVBEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.ClH/c1-15(19(23)16-6-3-2-4-7-16)20(26)24-10-12-25(13-11-24)21(27)17-8-5-9-18(22)14-17;/h2-9,14-15,19H,10-13,23H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119710239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).