(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride

C17H24ClF3N2O2 — CID 18456467

IUPAC(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-3-14(4-2)21-9-11-22(12-10-21)16(23)13-5-7-15(8-6-13)24-17(18,19)20;/h5-8,14H,3-4,9-12H2,1-2H3;1H
InChIKeyDEMASEQFNDZQPL-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.95
Rot. Bonds5

About (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride

(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride (PubChem CID 18456467) has the molecular formula C17H24ClF3N2O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
PubChem CID18456467
Molecular FormulaC17H24ClF3N2O2
Molecular Weight380.84 g/mol
Exact Mass380.15
IUPAC Name(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-3-14(4-2)21-9-11-22(12-10-21)16(23)13-5-7-15(8-6-13)24-17(18,19)20;/h5-8,14H,3-4,9-12H2,1-2H3;1H
InChIKeyDEMASEQFNDZQPL-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride (CID 18456467) is (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride is CCC(CC)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The InChIKey is DEMASEQFNDZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.ClH/c1-3-14(4-2)21-9-11-22(12-10-21)16(23)13-5-7-15(8-6-13)24-17(18,19)20;/h5-8,14H,3-4,9-12H2,1-2H3;1H.
What are the key properties of (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
(4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 18456467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).