1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

C18H19F3N2O3S — CID 54173267

IUPAC1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(-c2c(C(F)(F)F)ccnc2N2CCCC(O)C2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)14-6-4-12(5-7-14)16-15(18(19,20)21)8-9-22-17(16)23-10-2-3-13(24)11-23/h4-9,13,24H,2-3,10-11H2,1H3
InChIKeyOWMQWBBPFITDQL-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.13
Rot. Bonds3

About 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (PubChem CID 54173267) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
PubChem CID54173267
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(-c2c(C(F)(F)F)ccnc2N2CCCC(O)C2)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)14-6-4-12(5-7-14)16-15(18(19,20)21)8-9-22-17(16)23-10-2-3-13(24)11-23/h4-9,13,24H,2-3,10-11H2,1H3
InChIKeyOWMQWBBPFITDQL-UHFFFAOYSA-N
XLogP3.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The IUPAC name of 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (CID 54173267) is 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is CS(=O)(=O)c1ccc(-c2c(C(F)(F)F)ccnc2N2CCCC(O)C2)cc1.
What is the InChIKey of 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The InChIKey is OWMQWBBPFITDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-27(25,26)14-6-4-12(5-7-14)16-15(18(19,20)21)8-9-22-17(16)23-10-2-3-13(24)11-23/h4-9,13,24H,2-3,10-11H2,1H3.
What are the key properties of 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol has a molecular weight of 400.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 54173267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).