2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

C18H19F3N2O4S — CID 123440196

IUPAC2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H19F3N2O4S/c1-28(26,27)10-14-7-6-13(9-22-14)11-2-4-12(5-3-11)16(24)15(8-19)23-18(25)17(20)21/h2-7,9,15-17,24H,8,10H2,1H3,(H,23,25)
InChIKeyPIKHNERJOCBZSK-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.05
Rot. Bonds8

About 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 123440196) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID123440196
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H19F3N2O4S/c1-28(26,27)10-14-7-6-13(9-22-14)11-2-4-12(5-3-11)16(24)15(8-19)23-18(25)17(20)21/h2-7,9,15-17,24H,8,10H2,1H3,(H,23,25)
InChIKeyPIKHNERJOCBZSK-UHFFFAOYSA-N
XLogP2.05
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide
CID 123753915
N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 86695448
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 153123337
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90074902
N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123727565
N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123536863
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562
N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 90074791
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074490

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 123440196) is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)Cc1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is PIKHNERJOCBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-28(26,27)10-14-7-6-13(9-22-14)11-2-4-12(5-3-11)16(24)15(8-19)23-18(25)17(20)21/h2-7,9,15-17,24H,8,10H2,1H3,(H,23,25).
What are the key properties of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 416.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123440196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).