[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate

C22H23F5N2O6S — CID 171478533

About [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate

[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate (PubChem CID 171478533) has the molecular formula C22H23F5N2O6S and a molecular weight of 538.49 g/mol. Its IUPAC name is [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate
• PubChem CID: 171478533
• Molecular Formula: C22H23F5N2O6S
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.12
• IUPAC Name: [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3ccnc(COS(C)(=O)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C22H23F5N2O6S/c1-11-16(14-5-6-15(23)17(24)18(14)33-3)19(35-21(11,2)22(25,26)27)20(30)29-12-7-8-28-13(9-12)10-34-36(4,31)32/h5-9,11,16,19H,10H2,1-4H3,(H,28,29,30)/t11-,16-,19+,21+/m0/s1
• InChIKey: XOHVYVJYGVPHKJ-YFVHLLGCSA-N
• XLogP: 3.92
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate?

The IUPAC name of [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate (CID 171478533) is [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate.

What is the SMILES notation for [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate?

The canonical SMILES for [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(COS(C)(=O)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

What is the InChIKey of [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate?

The InChIKey is XOHVYVJYGVPHKJ-YFVHLLGCSA-N. The full InChI is InChI=1S/C22H23F5N2O6S/c1-11-16(14-5-6-15(23)17(24)18(14)33-3)19(35-21(11,2)22(25,26)27)20(30)29-12-7-8-28-13(9-12)10-34-36(4,31)32/h5-9,11,16,19H,10H2,1-4H3,(H,28,29,30)/t11-,16-,19+,21+/m0/s1.

What are the key properties of [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate?

[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate has a molecular weight of 538.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 171478533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).