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

C21H25ClFN3O2 — CID 120588144

IUPAC2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)(N)c3ccccc3)CC2)cc1F.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-15-8-9-16(14-18(15)22)19(26)24-10-12-25(13-11-24)20(27)21(2,23)17-6-4-3-5-7-17;/h3-9,14H,10-13,23H2,1-2H3;1H
InChIKeyXRDJIYZGOZJYST-UHFFFAOYSA-N
MW405.90 g/mol
LogP2.71
Rot. Bonds3

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

2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride (PubChem CID 120588144) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
PubChem CID120588144
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)(N)c3ccccc3)CC2)cc1F.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-15-8-9-16(14-18(15)22)19(26)24-10-12-25(13-11-24)20(27)21(2,23)17-6-4-3-5-7-17;/h3-9,14H,10-13,23H2,1-2H3;1H
InChIKeyXRDJIYZGOZJYST-UHFFFAOYSA-N
XLogP2.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588148
2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
3-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949487
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
N-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 120587900
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 110346847
[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 166225701
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride (CID 120588144) is 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride is Cc1ccc(C(=O)N2CCN(C(=O)C(C)(N)c3ccccc3)CC2)cc1F.Cl.
What is the InChIKey of 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride?
The InChIKey is XRDJIYZGOZJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.ClH/c1-15-8-9-16(14-18(15)22)19(26)24-10-12-25(13-11-24)20(27)21(2,23)17-6-4-3-5-7-17;/h3-9,14H,10-13,23H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride?
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120588144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).