(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C21H22F5N3O4S — CID 166160764

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160764) has the molecular formula C21H22F5N3O4S and a molecular weight of 507.48 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 166160764
• Molecular Formula: C21H22F5N3O4S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: [H]N=[S@](C)(=O)c1ccc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cn1
• InChI: InChI=1S/C21H22F5N3O4S/c1-10-15(12-6-7-13(22)16(23)17(12)32-3)18(33-20(10,2)21(24,25)26)19(30)29-11-5-8-14(28-9-11)34(4,27)31/h5-10,15,18,27H,1-4H3,(H,29,30)/t10-,15-,18+,20+,34+/m0/s1
• InChIKey: HWDDIRBFKLZWJN-KCYLAVGISA-N
• XLogP: 4.48
• TPSA: 101.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160764) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is [H]N=[S@](C)(=O)c1ccc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cn1.

What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is HWDDIRBFKLZWJN-KCYLAVGISA-N. The full InChI is InChI=1S/C21H22F5N3O4S/c1-10-15(12-6-7-13(22)16(23)17(12)32-3)18(33-20(10,2)21(24,25)26)19(30)29-11-5-8-14(28-9-11)34(4,27)31/h5-10,15,18,27H,1-4H3,(H,29,30)/t10-,15-,18+,20+,34+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).