(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol

C18H20F3NO4S — CID 15887864

IUPAC(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESC[C@H](Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1)C(C)(C)O
InChIInChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1
InChIKeyZFUXYBWWXNLJPZ-NSHDSACASA-N
MW403.42 g/mol
LogP3.71
Rot. Bonds5

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

(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (PubChem CID 15887864) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
PubChem CID15887864
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
SMILESC[C@H](Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1)C(C)(C)O
InChIInChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1
InChIKeyZFUXYBWWXNLJPZ-NSHDSACASA-N
XLogP3.71
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The IUPAC name of (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol (CID 15887864) is (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol.
What is the SMILES notation for (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The canonical SMILES for (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is C[C@H](Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1)C(C)(C)O.
What is the InChIKey of (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
The InChIKey is ZFUXYBWWXNLJPZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol?
(3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol has a molecular weight of 403.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol is sourced from PubChem (CID 15887864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).