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

C21H20F5N3O5 — CID 156545990

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

4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (PubChem CID 156545990) has the molecular formula C21H20F5N3O5 and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• PubChem CID: 156545990
• Molecular Formula: C21H20F5N3O5
• Molecular Weight: 489.40 g/mol
• Exact Mass: 489.13
• IUPAC Name: 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• SMILES: COc1c(C2[C@H](C(=O)/N=c3\ccn(O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C21H20F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(31)28-10-6-7-29(32)13(8-10)18(27)30/h4-9,14,17,32H,1-3H3,(H2,27,30)/b28-10+/t9-,14?,17+,20+/m0/s1
• InChIKey: HKQYUXQWHAABLQ-XZHDUFEKSA-N
• XLogP: 2.68
• TPSA: 116.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
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-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The IUPAC name of 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (CID 156545990) is 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

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

The canonical SMILES for 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is COc1c(C2[C@H](C(=O)/N=c3\ccn(O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

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

The InChIKey is HKQYUXQWHAABLQ-XZHDUFEKSA-N. The full InChI is InChI=1S/C21H20F5N3O5/c1-9-14(11-4-5-12(22)15(23)16(11)33-3)17(34-20(9,2)21(24,25)26)19(31)28-10-6-7-29(32)13(8-10)18(27)30/h4-9,14,17,32H,1-3H3,(H2,27,30)/b28-10+/t9-,14?,17+,20+/m0/s1.

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

4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 156545990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).