1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C19H21F3N2OS — CID 171281961

IUPAC1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCSc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C19H21F3N2OS/c1-26-17-8-4-15(5-9-17)18(24-12-10-23-11-13-24)14-2-6-16(7-3-14)25-19(20,21)22/h2-9,18,23H,10-13H2,1H3/t18-/m0/s1
InChIKeyIXXQKAJGDZPXJS-SFHVURJKSA-N
MW382.45 g/mol
LogP4.30
Rot. Bonds5

About 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171281961) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171281961
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCSc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C19H21F3N2OS/c1-26-17-8-4-15(5-9-17)18(24-12-10-23-11-13-24)14-2-6-16(7-3-14)25-19(20,21)22/h2-9,18,23H,10-13H2,1H3/t18-/m0/s1
InChIKeyIXXQKAJGDZPXJS-SFHVURJKSA-N
XLogP4.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 3960727
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171281961) is 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is CSc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is IXXQKAJGDZPXJS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-26-17-8-4-15(5-9-17)18(24-12-10-23-11-13-24)14-2-6-16(7-3-14)25-19(20,21)22/h2-9,18,23H,10-13H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 382.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171281961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).