2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol

C17H18F3NO4S — CID 15887860

IUPAC2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
InChIKeyKBRHLLDONLJRFT-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.32
Rot. Bonds5

About 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol

2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol (PubChem CID 15887860) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
PubChem CID15887860
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
InChIKeyKBRHLLDONLJRFT-UHFFFAOYSA-N
XLogP3.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The IUPAC name of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol (CID 15887860) is 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol is CC(C)(O)COc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The InChIKey is KBRHLLDONLJRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3.
What are the key properties of 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol has a molecular weight of 389.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol is sourced from PubChem (CID 15887860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).