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

C17H18F3N2O3+ — CID 58631061

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide
SMILESCO[n+]1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O3/c1-25-22-8-6-12(7-9-22)11-2-4-13(5-3-11)15(23)14(10-18)21-17(24)16(19)20/h2-9,14-16,23H,10H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyQJGJMNVGZCQHOU-HUUCEWRRSA-O
MW355.34 g/mol
LogP1.45
Rot. Bonds7

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

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide (PubChem CID 58631061) has the molecular formula C17H18F3N2O3+ and a molecular weight of 355.34 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide
PubChem CID58631061
Molecular FormulaC17H18F3N2O3+
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide
SMILESCO[n+]1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O3/c1-25-22-8-6-12(7-9-22)11-2-4-13(5-3-11)15(23)14(10-18)21-17(24)16(19)20/h2-9,14-16,23H,10H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyQJGJMNVGZCQHOU-HUUCEWRRSA-O
XLogP1.45
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide (CID 58631061) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide is CO[n+]1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cc1.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide?
The InChIKey is QJGJMNVGZCQHOU-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H17F3N2O3/c1-25-22-8-6-12(7-9-22)11-2-4-13(5-3-11)15(23)14(10-18)21-17(24)16(19)20/h2-9,14-16,23H,10H2,1H3/p+1/t14-,15-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide has a molecular weight of 355.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1-methoxypyridin-1-ium-4-yl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58631061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).