1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C19H28ClFN2O2 — CID 18456190

IUPAC1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C19H27FN2O2.ClH/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyISNGAARJZNDTFU-UHFFFAOYSA-N
MW370.90 g/mol
LogP3.54
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456190) has the molecular formula C19H28ClFN2O2 and a molecular weight of 370.90 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456190
Molecular FormulaC19H28ClFN2O2
Molecular Weight370.90 g/mol
Exact Mass370.18
IUPAC Name1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C19H27FN2O2.ClH/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyISNGAARJZNDTFU-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 18456190) is 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is ISNGAARJZNDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.ClH/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15;/h5-8,17H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 370.90 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).