1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride

C18H26ClF3N2O3 — CID 18456179

IUPAC1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H25F3N2O3.ClH/c1-3-14(4-2)22-9-11-23(12-10-22)17(24)13-25-15-5-7-16(8-6-15)26-18(19,20)21;/h5-8,14H,3-4,9-13H2,1-2H3;1H
InChIKeyYHMAONAJGZEAMN-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.72
Rot. Bonds7

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

1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride (PubChem CID 18456179) has the molecular formula C18H26ClF3N2O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride
PubChem CID18456179
Molecular FormulaC18H26ClF3N2O3
Molecular Weight410.86 g/mol
Exact Mass410.16
IUPAC Name1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C18H25F3N2O3.ClH/c1-3-14(4-2)22-9-11-23(12-10-22)17(24)13-25-15-5-7-16(8-6-15)26-18(19,20)21;/h5-8,14H,3-4,9-13H2,1-2H3;1H
InChIKeyYHMAONAJGZEAMN-UHFFFAOYSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride (CID 18456179) is 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride is CCC(CC)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride?
The InChIKey is YHMAONAJGZEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3.ClH/c1-3-14(4-2)22-9-11-23(12-10-22)17(24)13-25-15-5-7-16(8-6-15)26-18(19,20)21;/h5-8,14H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride?
1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride has a molecular weight of 410.86 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 18456179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).