4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide

C20H18F5N3O5 — CID 169047082

About 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide

4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (PubChem CID 169047082) has the molecular formula C20H18F5N3O5 and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• PubChem CID: 169047082
• Molecular Formula: C20H18F5N3O5
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.12
• IUPAC Name: 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• SMILES: C[C@@H]1[C@H](c2ccc(F)c(F)c2O)[C@@H](C(=O)/N=c2\ccn(O)c(C(N)=O)c2)O[C@]1(C)C(F)(F)F
• InChI: InChI=1S/C20H18F5N3O5/c1-8-13(10-3-4-11(21)14(22)15(10)29)16(33-19(8,2)20(23,24)25)18(31)27-9-5-6-28(32)12(7-9)17(26)30/h3-8,13,16,29,32H,1-2H3,(H2,26,30)/b27-9+/t8-,13-,16+,19+/m1/s1
• InChIKey: SZLILRLUNWKYJD-XPIWBIHJSA-N
• XLogP: 2.38
• TPSA: 127.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The IUPAC name of 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (CID 169047082) is 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

What is the SMILES notation for 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The canonical SMILES for 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is C[C@@H]1[C@H](c2ccc(F)c(F)c2O)[C@@H](C(=O)/N=c2\ccn(O)c(C(N)=O)c2)O[C@]1(C)C(F)(F)F.

What is the InChIKey of 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The InChIKey is SZLILRLUNWKYJD-XPIWBIHJSA-N. The full InChI is InChI=1S/C20H18F5N3O5/c1-8-13(10-3-4-11(21)14(22)15(10)29)16(33-19(8,2)20(23,24)25)18(31)27-9-5-6-28(32)12(7-9)17(26)30/h3-8,13,16,29,32H,1-2H3,(H2,26,30)/b27-9+/t8-,13-,16+,19+/m1/s1.

What are the key properties of 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide has a molecular weight of 475.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 169047082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).