2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide

C18H19F4N3O2S — CID 123617755

IUPAC2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2cnc(CN3CC(F)C3)s2)cc1)C(F)F
InChIInChI=1S/C18H19F4N3O2S/c19-5-13(24-18(27)17(21)22)16(26)11-3-1-10(2-4-11)14-6-23-15(28-14)9-25-7-12(20)8-25/h1-4,6,12-13,16-17,26H,5,7-9H2,(H,24,27)
InChIKeyKGJGGDYDWZGOFZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.72
Rot. Bonds8

About 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide

2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 123617755) has the molecular formula C18H19F4N3O2S and a molecular weight of 417.43 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID123617755
Molecular FormulaC18H19F4N3O2S
Molecular Weight417.43 g/mol
Exact Mass417.11
IUPAC Name2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2cnc(CN3CC(F)C3)s2)cc1)C(F)F
InChIInChI=1S/C18H19F4N3O2S/c19-5-13(24-18(27)17(21)22)16(26)11-3-1-10(2-4-11)14-6-23-15(28-14)9-25-7-12(20)8-25/h1-4,6,12-13,16-17,26H,5,7-9H2,(H,24,27)
InChIKeyKGJGGDYDWZGOFZ-UHFFFAOYSA-N
XLogP2.72
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-(1,3-thiazol-5-yl)phenyl]propan-2-yl]acetamide
CID 10215239
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-[(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
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123532349
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562
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-[3-fluoro-1-[4-[6-(3-fluoroazetidin-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123441816
N-[(1R,2S)-1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123409203
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074936

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 123617755) is 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccc(-c2cnc(CN3CC(F)C3)s2)cc1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is KGJGGDYDWZGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2S/c19-5-13(24-18(27)17(21)22)16(26)11-3-1-10(2-4-11)14-6-23-15(28-14)9-25-7-12(20)8-25/h1-4,6,12-13,16-17,26H,5,7-9H2,(H,24,27).
What are the key properties of 2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide?
2,2-difluoro-N-[3-fluoro-1-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 417.43 g/mol, XLogP of 2.72, 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-[4-[2-[(3-fluoroazetidin-1-yl)methyl]-1,3-thiazol-5-yl]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 123617755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).