1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride

C20H28ClF3N2O2 — CID 18456194

IUPAC1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-3-17(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-16(8-6-15)20(21,22)23;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyHJIJIGJANIVMSI-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.42
Rot. Bonds7

About 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride

1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride (PubChem CID 18456194) has the molecular formula C20H28ClF3N2O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride
PubChem CID18456194
Molecular FormulaC20H28ClF3N2O2
Molecular Weight420.90 g/mol
Exact Mass420.18
IUPAC Name1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-3-17(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-16(8-6-15)20(21,22)23;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyHJIJIGJANIVMSI-UHFFFAOYSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

Brl-52656
CID 9865223
1-(4-Chloro-phenyl)-4-[4-(1-ethyl-propyl)-piperazin-1-yl]-butane-1,4-dione
CID 11450972
1-[(4-Trifluoromethylphenyl)acetyl]-2-(1-pyrrolidinylmethyl)piperidine
CID 14810960
1-(4-Chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456228
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 16196020
Butyrophenone, 4'-fluoro-4-(4-methyl-1-piperazinyl)-, dihydrochloride
CID 57456
N-Cyclopentyl-2-[4-(4-methyl-benzoyl)-piperidin-1-yl]-acetamide
CID 1438298
6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 9797512
[4-(Diethylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10023270
[4-[(Dimethylamino)methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10428707
1-(4-Pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 18456182
1-(4-Fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456190

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride (CID 18456194) is 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride?
The InChIKey is HJIJIGJANIVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2.ClH/c1-3-17(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-16(8-6-15)20(21,22)23;/h5-8,17H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride?
1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).