1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine

C20H22F3NS — CID 167080859

IUPAC1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
SMILESCSc1ccc(CN2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C20H22F3NS/c1-25-19-10-4-15(5-11-19)13-24-12-2-3-17(14-24)16-6-8-18(9-7-16)20(21,22)23/h4-11,17H,2-3,12-14H2,1H3
InChIKeyJTDHCITUESFQCR-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.81
Rot. Bonds4

About 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine

1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 167080859) has the molecular formula C20H22F3NS and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID167080859
Molecular FormulaC20H22F3NS
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
SMILESCSc1ccc(CN2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C20H22F3NS/c1-25-19-10-4-15(5-11-19)13-24-12-2-3-17(14-24)16-6-8-18(9-7-16)20(21,22)23/h4-11,17H,2-3,12-14H2,1H3
InChIKeyJTDHCITUESFQCR-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(4-methylphenyl)piperidine
CID 167080866
3-(1-ethylimidazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 70722751
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-ol
CID 46739874
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641
3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride
CID 158182272
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine (CID 167080859) is 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine is CSc1ccc(CN2CCCC(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is JTDHCITUESFQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NS/c1-25-19-10-4-15(5-11-19)13-24-12-2-3-17(14-24)16-6-8-18(9-7-16)20(21,22)23/h4-11,17H,2-3,12-14H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine?
1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 365.46 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 167080859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).