1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone

C17H22F3NO2S — CID 29088811

IUPAC1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3NO2S/c1-24-11-15(23)21-8-6-16(12-22,7-9-21)10-13-4-2-3-5-14(13)17(18,19)20/h2-5,22H,6-12H2,1H3
InChIKeyLABVSODGONTMGC-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 29088811) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID29088811
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3NO2S/c1-24-11-15(23)21-8-6-16(12-22,7-9-21)10-13-4-2-3-5-14(13)17(18,19)20/h2-5,22H,6-12H2,1H3
InChIKeyLABVSODGONTMGC-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 29088811) is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is LABVSODGONTMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-24-11-15(23)21-8-6-16(12-22,7-9-21)10-13-4-2-3-5-14(13)17(18,19)20/h2-5,22H,6-12H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 361.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 29088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).