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

C22H22F5N3O5 — CID 169046952

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

4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (PubChem CID 169046952) has the molecular formula C22H22F5N3O5 and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• PubChem CID: 169046952
• Molecular Formula: C22H22F5N3O5
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
• SMILES: CCOc1c([C@H]2[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/C22H22F5N3O5/c1-4-34-17-12(5-6-13(23)16(17)24)15-10(2)21(3,22(25,26)27)35-18(15)20(32)29-11-7-8-30(33)14(9-11)19(28)31/h5-10,15,18,33H,4H2,1-3H3,(H2,28,31)/b29-11+/t10-,15+,18+,21-/m1/s1
• InChIKey: HHNGMRAGRSXZTB-WQWCRDJOSA-N
• XLogP: 3.07
• TPSA: 116.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	3.07
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-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The IUPAC name of 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (CID 169046952) is 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

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

The canonical SMILES for 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is CCOc1c([C@H]2[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-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?

The InChIKey is HHNGMRAGRSXZTB-WQWCRDJOSA-N. The full InChI is InChI=1S/C22H22F5N3O5/c1-4-34-17-12(5-6-13(23)16(17)24)15-10(2)21(3,22(25,26)27)35-18(15)20(32)29-11-7-8-30(33)14(9-11)19(28)31/h5-10,15,18,33H,4H2,1-3H3,(H2,28,31)/b29-11+/t10-,15+,18+,21-/m1/s1.

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

4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide has a molecular weight of 503.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 169046952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).