(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol

C20H24F3NO4S — CID 15887866

IUPAC(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol
SMILESCCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyFTOCEOATMKZMBD-ZDUSSCGKSA-N
MW431.48 g/mol
LogP4.49
Rot. Bonds7

About (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol

(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol (PubChem CID 15887866) has the molecular formula C20H24F3NO4S and a molecular weight of 431.48 g/mol. Its IUPAC name is (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol.

Molecular Properties

Compound Name(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol
PubChem CID15887866
Molecular FormulaC20H24F3NO4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol
SMILESCCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyFTOCEOATMKZMBD-ZDUSSCGKSA-N
XLogP4.49
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol?
The IUPAC name of (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol (CID 15887866) is (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol.
What is the SMILES notation for (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol?
The canonical SMILES for (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol is CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol?
The InChIKey is FTOCEOATMKZMBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol?
(2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol has a molecular weight of 431.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-2-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol is sourced from PubChem (CID 15887866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).