(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride

C19H19ClF3N3O2 — CID 119720545

IUPAC(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.Nc1ccc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O2.ClH/c20-19(21,22)15-3-1-2-14(12-15)18(27)25-10-8-24(9-11-25)17(26)13-4-6-16(23)7-5-13;/h1-7,12H,8-11,23H2;1H
InChIKeyDNQLEIMFOLKYIC-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.31
Rot. Bonds2

About (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride

(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 119720545) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID119720545
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.Nc1ccc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F3N3O2.ClH/c20-19(21,22)15-3-1-2-14(12-15)18(27)25-10-8-24(9-11-25)17(26)13-4-6-16(23)7-5-13;/h1-7,12H,8-11,23H2;1H
InChIKeyDNQLEIMFOLKYIC-UHFFFAOYSA-N
XLogP3.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
2-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 120986261
[4-(aminomethyl)-4-fluoropiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 68838032
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 120588663
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride (CID 119720545) is (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride is Cl.Nc1ccc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is DNQLEIMFOLKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2.ClH/c20-19(21,22)15-3-1-2-14(12-15)18(27)25-10-8-24(9-11-25)17(26)13-4-6-16(23)7-5-13;/h1-7,12H,8-11,23H2;1H.
What are the key properties of (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride?
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 413.83 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119720545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).