1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H23Cl2F3N2OS — CID 171281362

IUPAC1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1.Cl.Cl
InChIInChI=1S/C18H21F3N2OS.2ClH/c1-2-15-7-8-16(25-15)17(23-11-9-22-10-12-23)13-3-5-14(6-4-13)24-18(19,20)21;;/h3-8,17,22H,2,9-12H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyIFGRDNHUIINBIT-RMRYJAPISA-N
MW443.36 g/mol
LogP5.05
Rot. Bonds5

About 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171281362) has the molecular formula C18H23Cl2F3N2OS and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171281362
Molecular FormulaC18H23Cl2F3N2OS
Molecular Weight443.36 g/mol
Exact Mass442.09
IUPAC Name1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1.Cl.Cl
InChIInChI=1S/C18H21F3N2OS.2ClH/c1-2-15-7-8-16(25-15)17(23-11-9-22-10-12-23)13-3-5-14(6-4-13)24-18(19,20)21;;/h3-8,17,22H,2,9-12H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyIFGRDNHUIINBIT-RMRYJAPISA-N
XLogP5.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275678
1-[(S)-(5-methylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275677
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(R)-(5-ethylfuran-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171295142
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4271045
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171281362) is 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is CCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)s1.Cl.Cl.
What is the InChIKey of 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is IFGRDNHUIINBIT-RMRYJAPISA-N. The full InChI is InChI=1S/C18H21F3N2OS.2ClH/c1-2-15-7-8-16(25-15)17(23-11-9-22-10-12-23)13-3-5-14(6-4-13)24-18(19,20)21;;/h3-8,17,22H,2,9-12H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 443.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).