4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride

C16H18Cl2F3N3S — CID 22762513

IUPAC4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
SMILESCc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl
InChIInChI=1S/C16H17ClF3N3S.ClH/c1-11-21-12(10-24-11)9-22-4-6-23(7-5-22)13-2-3-15(17)14(8-13)16(18,19)20;/h2-3,8,10H,4-7,9H2,1H3;1H
InChIKeyARIYMLOOORSMOD-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.87
Rot. Bonds3

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride

4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride (PubChem CID 22762513) has the molecular formula C16H18Cl2F3N3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
PubChem CID22762513
Molecular FormulaC16H18Cl2F3N3S
Molecular Weight412.31 g/mol
Exact Mass411.06
IUPAC Name4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
SMILESCc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl
InChIInChI=1S/C16H17ClF3N3S.ClH/c1-11-21-12(10-24-11)9-22-4-6-23(7-5-22)13-2-3-15(17)14(8-13)16(18,19)20;/h2-3,8,10H,4-7,9H2,1H3;1H
InChIKeyARIYMLOOORSMOD-UHFFFAOYSA-N
XLogP4.87
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride (CID 22762513) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride is Cc1nc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1.Cl.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride?
The InChIKey is ARIYMLOOORSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3S.ClH/c1-11-21-12(10-24-11)9-22-4-6-23(7-5-22)13-2-3-15(17)14(8-13)16(18,19)20;/h2-3,8,10H,4-7,9H2,1H3;1H.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride?
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride has a molecular weight of 412.31 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride is sourced from PubChem (CID 22762513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).