3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

C11H13F3N2O4S — CID 142309587

IUPAC3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCC(O)(CO)C1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)9-2-1-8(5-15-9)21(19,20)16-4-3-10(18,6-16)7-17/h1-2,5,17-18H,3-4,6-7H2
InChIKeyNYWFYAJHNUFDQC-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.22
Rot. Bonds3

About 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (PubChem CID 142309587) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
PubChem CID142309587
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCC(O)(CO)C1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)9-2-1-8(5-15-9)21(19,20)16-4-3-10(18,6-16)7-17/h1-2,5,17-18H,3-4,6-7H2
InChIKeyNYWFYAJHNUFDQC-UHFFFAOYSA-N
XLogP0.22
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The IUPAC name of 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (CID 142309587) is 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The canonical SMILES for 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1CCC(O)(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The InChIKey is NYWFYAJHNUFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c12-11(13,14)9-2-1-8(5-15-9)21(19,20)16-4-3-10(18,6-16)7-17/h1-2,5,17-18H,3-4,6-7H2.
What are the key properties of 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol has a molecular weight of 326.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 142309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).