N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide

C22H24F4N2O4S — CID 137461037

About N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide

N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide (PubChem CID 137461037) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
• PubChem CID: 137461037
• Molecular Formula: C22H24F4N2O4S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
• SMILES: CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C22H24F4N2O4S/c1-22(2,30)20(29)28-7-6-18(27-33(31,32)21(25)26)19(28)9-13-4-3-5-14(8-13)15-10-16(23)12-17(24)11-15/h3-5,8,10-12,18-19,21,27,30H,6-7,9H2,1-2H3/t18-,19-/m0/s1
• InChIKey: SANCAXZGUCRCIO-OALUTQOASA-N
• XLogP: 3.06
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide (CID 137461037) is N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1.

What is the InChIKey of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?

The InChIKey is SANCAXZGUCRCIO-OALUTQOASA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-22(2,30)20(29)28-7-6-18(27-33(31,32)21(25)26)19(28)9-13-4-3-5-14(8-13)15-10-16(23)12-17(24)11-15/h3-5,8,10-12,18-19,21,27,30H,6-7,9H2,1-2H3/t18-,19-/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide?

N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 488.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 137461037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).