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

C20H28ClF3N2O3 — CID 18456193

IUPAC1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H27F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-8,16H,3-4,9-14H2,1-2H3;1H
InChIKeyMNASCRBRFAESDW-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.30
Rot. Bonds8

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

1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride (PubChem CID 18456193) has the molecular formula C20H28ClF3N2O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride
PubChem CID18456193
Molecular FormulaC20H28ClF3N2O3
Molecular Weight436.90 g/mol
Exact Mass436.17
IUPAC Name1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H27F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-8,16H,3-4,9-14H2,1-2H3;1H
InChIKeyMNASCRBRFAESDW-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.30
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)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride (CID 18456193) is 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride?
The InChIKey is MNASCRBRFAESDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-8,16H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride?
1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride has a molecular weight of 436.90 g/mol, XLogP of 4.30, 8 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)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).