4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate

C19H20F3NO5S — CID 18797524

IUPAC4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate
SMILESCC(=O)OC(C)CCOc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H20F3NO5S/c1-12(28-13(2)24)7-8-27-18-17(10-15(11-23-18)19(20,21)22)14-5-4-6-16(9-14)29(3,25)26/h4-6,9-12H,7-8H2,1-3H3
InChIKeyXPKSPHAUUUMJMN-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.89
Rot. Bonds7

About 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate

4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate (PubChem CID 18797524) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate.

Molecular Properties

Compound Name4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate
PubChem CID18797524
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate
SMILESCC(=O)OC(C)CCOc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H20F3NO5S/c1-12(28-13(2)24)7-8-27-18-17(10-15(11-23-18)19(20,21)22)14-5-4-6-16(9-14)29(3,25)26/h4-6,9-12H,7-8H2,1-3H3
InChIKeyXPKSPHAUUUMJMN-UHFFFAOYSA-N
XLogP3.89
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol
CID 18797539
(2R,3R)-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 15887868
1-[[3-chlorosulfonyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl acetate
CID 126662223
3-(3-methylsulfonylphenyl)-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 19594576
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
CID 18797540
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
[(2R)-4-[[5-(3-formyl-2-methylphenyl)-3,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
CID 59544595
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
CID 59544398
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198789
[2-(3-aminophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 166131575

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate?
The IUPAC name of 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate (CID 18797524) is 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate.
What is the SMILES notation for 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate?
The canonical SMILES for 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate is CC(=O)OC(C)CCOc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate?
The InChIKey is XPKSPHAUUUMJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-12(28-13(2)24)7-8-27-18-17(10-15(11-23-18)19(20,21)22)14-5-4-6-16(9-14)29(3,25)26/h4-6,9-12H,7-8H2,1-3H3.
What are the key properties of 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate?
4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate has a molecular weight of 431.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate is sourced from PubChem (CID 18797524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).