methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate

C24H25F5N2O6 — CID 166159512

About methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate

methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 166159512) has the molecular formula C24H25F5N2O6 and a molecular weight of 532.46 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 166159512
• Molecular Formula: C24H25F5N2O6
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
• SMILES: COCCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)OC)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C24H25F5N2O6/c1-12-17(14-5-6-15(25)18(26)19(14)36-10-9-34-3)20(37-23(12,2)24(27,28)29)21(32)31-13-7-8-30-16(11-13)22(33)35-4/h5-8,11-12,17,20H,9-10H2,1-4H3,(H,30,31,32)/t12-,17-,20+,23+/m0/s1
• InChIKey: TUDARUIKWDWFSQ-ZWQRXXSJSA-N
• XLogP: 4.25
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 166159512) is methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is COCCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)OC)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

What is the InChIKey of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?

The InChIKey is TUDARUIKWDWFSQ-ZWQRXXSJSA-N. The full InChI is InChI=1S/C24H25F5N2O6/c1-12-17(14-5-6-15(25)18(26)19(14)36-10-9-34-3)20(37-23(12,2)24(27,28)29)21(32)31-13-7-8-30-16(11-13)22(33)35-4/h5-8,11-12,17,20H,9-10H2,1-4H3,(H,30,31,32)/t12-,17-,20+,23+/m0/s1.

What are the key properties of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate?

methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 532.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 166159512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).