[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C18H20F3NO3S2 — CID 42395202

IUPAC[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESO=S(=O)(c1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3NO3S2/c19-18(20,21)16-4-2-1-3-14(16)11-17(13-23)6-8-22(9-7-17)27(24,25)15-5-10-26-12-15/h1-5,10,12,23H,6-9,11,13H2
InChIKeyISXFHBJWNRJQPZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.77
Rot. Bonds5

About [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 42395202) has the molecular formula C18H20F3NO3S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID42395202
Molecular FormulaC18H20F3NO3S2
Molecular Weight419.49 g/mol
Exact Mass419.08
IUPAC Name[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESO=S(=O)(c1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3NO3S2/c19-18(20,21)16-4-2-1-3-14(16)11-17(13-23)6-8-22(9-7-17)27(24,25)15-5-10-26-12-15/h1-5,10,12,23H,6-9,11,13H2
InChIKeyISXFHBJWNRJQPZ-UHFFFAOYSA-N
XLogP3.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 42395202) is [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is O=S(=O)(c1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is ISXFHBJWNRJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3S2/c19-18(20,21)16-4-2-1-3-14(16)11-17(13-23)6-8-22(9-7-17)27(24,25)15-5-10-26-12-15/h1-5,10,12,23H,6-9,11,13H2.
What are the key properties of [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 419.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-thiophen-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 42395202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).