N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C20H24F3N3O3 — CID 151616686

IUPACN-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCCC(C)(ON)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C20H24F3N3O3/c1-3-20(2,29-24)16-9-8-14(11-25-16)12-4-6-13(7-5-12)17(27)15(10-21)26-19(28)18(22)23/h4-9,11,15,17-18,27H,3,10,24H2,1-2H3,(H,26,28)/t15-,17-,20?/m1/s1
InChIKeyQNQVAEOLHMZZOA-LSOHHRALSA-N
MW411.42 g/mol
LogP3.02
Rot. Bonds9

About N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 151616686) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID151616686
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC NameN-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCCC(C)(ON)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C20H24F3N3O3/c1-3-20(2,29-24)16-9-8-14(11-25-16)12-4-6-13(7-5-12)17(27)15(10-21)26-19(28)18(22)23/h4-9,11,15,17-18,27H,3,10,24H2,1-2H3,(H,26,28)/t15-,17-,20?/m1/s1
InChIKeyQNQVAEOLHMZZOA-LSOHHRALSA-N
XLogP3.02
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123536863
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
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-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
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-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
N-[(1R,2S)-1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123409203
N-[1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123996593
N-[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 78164063
N-[1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123257820
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 N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 151616686) is N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is CCC(C)(ON)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is QNQVAEOLHMZZOA-LSOHHRALSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-3-20(2,29-24)16-9-8-14(11-25-16)12-4-6-13(7-5-12)17(27)15(10-21)26-19(28)18(22)23/h4-9,11,15,17-18,27H,3,10,24H2,1-2H3,(H,26,28)/t15-,17-,20?/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 411.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 151616686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).