[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C21H24F3NO3S — CID 29253543

IUPAC[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3NO3S/c22-21(23,24)19-8-4-7-18(13-19)14-20(16-26)9-11-25(12-10-20)29(27,28)15-17-5-2-1-3-6-17/h1-8,13,26H,9-12,14-16H2
InChIKeyKMZSXKYYWOAKCU-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.85
Rot. Bonds6

About [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 29253543) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID29253543
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESO=S(=O)(Cc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3NO3S/c22-21(23,24)19-8-4-7-18(13-19)14-20(16-26)9-11-25(12-10-20)29(27,28)15-17-5-2-1-3-6-17/h1-8,13,26H,9-12,14-16H2
InChIKeyKMZSXKYYWOAKCU-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 29253543) is [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is O=S(=O)(Cc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is KMZSXKYYWOAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c22-21(23,24)19-8-4-7-18(13-19)14-20(16-26)9-11-25(12-10-20)29(27,28)15-17-5-2-1-3-6-17/h1-8,13,26H,9-12,14-16H2.
What are the key properties of [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 427.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 29253543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).