2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone

C21H23F3N2O3S — CID 134221760

IUPAC2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCS(=O)Cc1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1
InChIInChI=1S/C21H23F3N2O3S/c1-21(2)26(20(27)19(23)24)17(10-22)18(29-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30(3)28/h4-9,11,17-19H,10,12H2,1-3H3
InChIKeyDQDZDZYRFYVCKL-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.87
Rot. Bonds6

About 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone

2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 134221760) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
PubChem CID134221760
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCS(=O)Cc1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1
InChIInChI=1S/C21H23F3N2O3S/c1-21(2)26(20(27)19(23)24)17(10-22)18(29-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30(3)28/h4-9,11,17-19H,10,12H2,1-3H3
InChIKeyDQDZDZYRFYVCKL-UHFFFAOYSA-N
XLogP3.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone (CID 134221760) is 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone is CS(=O)Cc1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.
What is the InChIKey of 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is DQDZDZYRFYVCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-21(2)26(20(27)19(23)24)17(10-22)18(29-21)14-6-4-13(5-7-14)15-8-9-16(25-11-15)12-30(3)28/h4-9,11,17-19H,10,12H2,1-3H3.
What are the key properties of 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?
2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 440.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-(methylsulfinylmethyl)-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 134221760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).