(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide

C22H22F6N2O5S — CID 167211540

About (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211540) has the molecular formula C22H22F6N2O5S and a molecular weight of 540.48 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 167211540
• Molecular Formula: C22H22F6N2O5S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.12
• IUPAC Name: (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: Cc1c(F)ccc([C@@H]2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)c1OC(F)F
• InChI: InChI=1S/C22H22F6N2O5S/c1-10-14(23)6-5-13(17(10)34-20(24)25)16-11(2)21(3,22(26,27)28)35-18(16)19(31)30-12-7-8-29-15(9-12)36(4,32)33/h5-9,11,16,18,20H,1-4H3,(H,29,30,31)/t11-,16-,18+,21+/m1/s1
• InChIKey: DGQJJQWAILTOKW-YFFFRIPXSA-N
• XLogP: 4.61
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211540) is (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1c(F)ccc([C@@H]2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)c1OC(F)F.

What is the InChIKey of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is DGQJJQWAILTOKW-YFFFRIPXSA-N. The full InChI is InChI=1S/C22H22F6N2O5S/c1-10-14(23)6-5-13(17(10)34-20(24)25)16-11(2)21(3,22(26,27)28)35-18(16)19(31)30-12-7-8-29-15(9-12)36(4,32)33/h5-9,11,16,18,20H,1-4H3,(H,29,30,31)/t11-,16-,18+,21+/m1/s1.

What are the key properties of (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide?

(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).