4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine

C21H25F3N2O2S — CID 159304373

IUPAC4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccncc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2S/c1-29(27,28)15-20(21(22,23)24)18-6-4-16(5-7-18)13-26-12-2-3-19(14-26)17-8-10-25-11-9-17/h4-11,19-20H,2-3,12-15H2,1H3/t19?,20-/m0/s1
InChIKeyLBSQUMVPEXPCFN-ANYOKISRSA-N
MW426.50 g/mol
LogP4.15
Rot. Bonds6

About 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine

4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine (PubChem CID 159304373) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine.

Molecular Properties

Compound Name4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine
PubChem CID159304373
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccncc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2S/c1-29(27,28)15-20(21(22,23)24)18-6-4-16(5-7-18)13-26-12-2-3-19(14-26)17-8-10-25-11-9-17/h4-11,19-20H,2-3,12-15H2,1H3/t19?,20-/m0/s1
InChIKeyLBSQUMVPEXPCFN-ANYOKISRSA-N
XLogP4.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride
CID 158182272
4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
CID 161262735
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
4-[[(3R)-3-pyridin-4-ylpiperidin-1-yl]methyl]pyridin-2-amine
CID 129345169
4-[[(3S)-3-(3-methylphenyl)piperidin-1-yl]methyl]pyridine
CID 95861552
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
CID 167080859
4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
CID 124984221
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
4-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 71926934
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine?
The IUPAC name of 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine (CID 159304373) is 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine.
What is the SMILES notation for 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine?
The canonical SMILES for 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine is CS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccncc3)C2)cc1)C(F)(F)F.
What is the InChIKey of 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine?
The InChIKey is LBSQUMVPEXPCFN-ANYOKISRSA-N. The full InChI is InChI=1S/C21H25F3N2O2S/c1-29(27,28)15-20(21(22,23)24)18-6-4-16(5-7-18)13-26-12-2-3-19(14-26)17-8-10-25-11-9-17/h4-11,19-20H,2-3,12-15H2,1H3/t19?,20-/m0/s1.
What are the key properties of 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine?
4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine has a molecular weight of 426.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidin-3-yl]pyridine is sourced from PubChem (CID 159304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).