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

C22H24F5N3O4S — CID 167211885

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

(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 167211885) has the molecular formula C22H24F5N3O4S and a molecular weight of 521.51 g/mol. Its IUPAC name is (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• PubChem CID: 167211885
• Molecular Formula: C22H24F5N3O4S
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.14
• IUPAC Name: (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• SMILES: [H]N=S(C)(=O)c1cc(NC(=O)C2O[C@@](C)(CC(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
• InChI: InChI=1S/C22H24F5N3O4S/c1-11-16(13-5-6-14(23)17(24)18(13)33-3)19(34-21(11,2)10-22(25,26)27)20(31)30-12-7-8-29-15(9-12)35(4,28)32/h5-9,11,16,19,28H,10H2,1-4H3,(H,29,30,31)/t11-,16-,19?,21-,35?/m0/s1
• InChIKey: CHPRZKXCHYMRCA-ABNNWTKNSA-N
• XLogP: 4.87
• TPSA: 101.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 167211885) is (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

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

The canonical SMILES for (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)C2O[C@@](C)(CC(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1.

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

The InChIKey is CHPRZKXCHYMRCA-ABNNWTKNSA-N. The full InChI is InChI=1S/C22H24F5N3O4S/c1-11-16(13-5-6-14(23)17(24)18(13)33-3)19(34-21(11,2)10-22(25,26)27)20(31)30-12-7-8-29-15(9-12)35(4,28)32/h5-9,11,16,19,28H,10H2,1-4H3,(H,29,30,31)/t11-,16-,19?,21-,35?/m0/s1.

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

(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).