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1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one

C20H22ClF3N2OS — CID 156514473

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLBCDVKWRXTUITE-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.26
Rot. Bonds4

About 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one

1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 156514473) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
PubChem CID156514473
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC Name1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLBCDVKWRXTUITE-UHFFFAOYSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one (CID 156514473) is 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is LBCDVKWRXTUITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 430.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 156514473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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