(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H20F5N3O6 — CID 178077985

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 178077985) has the molecular formula C21H20F5N3O6 and a molecular weight of 505.40 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 178077985
• Molecular Formula: C21H20F5N3O6
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.13
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)c([N+](=O)[O-])cn1
• InChI: InChI=1S/C21H20F5N3O6/c1-9-15(10-5-6-11(22)16(23)17(10)34-4)18(35-20(9,2)21(24,25)26)19(30)28-12-7-14(33-3)27-8-13(12)29(31)32/h5-9,15,18H,1-4H3,(H,27,28,30)/t9-,15-,18+,20+/m0/s1
• InChIKey: BDMZJGPKCWUOBR-AABHQCRUSA-N
• XLogP: 4.36
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 178077985) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)c([N+](=O)[O-])cn1.

What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is BDMZJGPKCWUOBR-AABHQCRUSA-N. The full InChI is InChI=1S/C21H20F5N3O6/c1-9-15(10-5-6-11(22)16(23)17(10)34-4)18(35-20(9,2)21(24,25)26)19(30)28-12-7-14(33-3)27-8-13(12)29(31)32/h5-9,15,18H,1-4H3,(H,27,28,30)/t9-,15-,18+,20+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 505.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-(2-methoxy-5-nitro-4-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 178077985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).