2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

C16H17F3N2O5S — CID 86713173

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)on1
InChIInChI=1S/C16H17F3N2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-17)20-16(23)15(18)19/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1
InChIKeyQVBLWQYUFLOWAF-TZMCWYRMSA-N
MW406.38 g/mol
LogP1.64
Rot. Bonds8

About 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (PubChem CID 86713173) has the molecular formula C16H17F3N2O5S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
PubChem CID86713173
Molecular FormulaC16H17F3N2O5S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)on1
InChIInChI=1S/C16H17F3N2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-17)20-16(23)15(18)19/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1
InChIKeyQVBLWQYUFLOWAF-TZMCWYRMSA-N
XLogP1.64
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (CID 86713173) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)Cc1cc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)on1.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is QVBLWQYUFLOWAF-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H17F3N2O5S/c1-27(24,25)8-11-6-13(26-21-11)9-2-4-10(5-3-9)14(22)12(7-17)20-16(23)15(18)19/h2-6,12,14-15,22H,7-8H2,1H3,(H,20,23)/t12-,14-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 406.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 86713173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).