1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride

C18H26ClF3N2O — CID 18456182

IUPAC1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H25F3N2O.ClH/c1-3-16(4-2)22-9-11-23(12-10-22)17(24)13-14-5-7-15(8-6-14)18(19,20)21;/h5-8,16H,3-4,9-13H2,1-2H3;1H
InChIKeyKKURRDQGHKHWTE-UHFFFAOYSA-N
MW378.87 g/mol
LogP4.00
Rot. Bonds5

About 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 18456182) has the molecular formula C18H26ClF3N2O and a molecular weight of 378.87 g/mol. Its IUPAC name is 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID18456182
Molecular FormulaC18H26ClF3N2O
Molecular Weight378.87 g/mol
Exact Mass378.17
IUPAC Name1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H25F3N2O.ClH/c1-3-16(4-2)22-9-11-23(12-10-22)17(24)13-14-5-7-15(8-6-14)18(19,20)21;/h5-8,16H,3-4,9-13H2,1-2H3;1H
InChIKeyKKURRDQGHKHWTE-UHFFFAOYSA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 18456182) is 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride is CCC(CC)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is KKURRDQGHKHWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O.ClH/c1-3-16(4-2)22-9-11-23(12-10-22)17(24)13-14-5-7-15(8-6-14)18(19,20)21;/h5-8,16H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 378.87 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 18456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).