4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride

C17H23ClF3N3O3 — CID 120588663

IUPAC4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-26-14(11-21)10-15(24)22-5-7-23(8-6-22)16(25)12-3-2-4-13(9-12)17(18,19)20;/h2-4,9,14H,5-8,10-11,21H2,1H3;1H
InChIKeyKZYQTRCUBACSOI-UHFFFAOYSA-N
MW409.84 g/mol
LogP1.78
Rot. Bonds5

About 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride

4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 120588663) has the molecular formula C17H23ClF3N3O3 and a molecular weight of 409.84 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID120588663
Molecular FormulaC17H23ClF3N3O3
Molecular Weight409.84 g/mol
Exact Mass409.14
IUPAC Name4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-26-14(11-21)10-15(24)22-5-7-23(8-6-22)16(25)12-3-2-4-13(9-12)17(18,19)20;/h2-4,9,14H,5-8,10-11,21H2,1H3;1H
InChIKeyKZYQTRCUBACSOI-UHFFFAOYSA-N
XLogP1.78
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 120986261
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
[4-(aminomethyl)-4-fluoropiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 68838032
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
2-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55746844
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
3-(3,4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 55747101
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 55747131

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 120588663) is 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is KZYQTRCUBACSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3.ClH/c1-26-14(11-21)10-15(24)22-5-7-23(8-6-22)16(25)12-3-2-4-13(9-12)17(18,19)20;/h2-4,9,14H,5-8,10-11,21H2,1H3;1H.
What are the key properties of 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride?
4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 409.84 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120588663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).