N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide

C23H22F6N2O3S — CID 155044157

About N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide

N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide (PubChem CID 155044157) has the molecular formula C23H22F6N2O3S and a molecular weight of 520.50 g/mol. Its IUPAC name is N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide
• PubChem CID: 155044157
• Molecular Formula: C23H22F6N2O3S
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide
• SMILES: CCS(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccc(F)c(F)c3F)c2F)N(C(=O)C2CCO2)CC1(F)F
• InChI: InChI=1S/C23H22F6N2O3S/c1-2-35(33)30-21-16(31(11-23(21,28)29)22(32)17-8-9-34-17)10-12-4-3-5-13(18(12)25)14-6-7-15(24)20(27)19(14)26/h3-7,16-17,21,30H,2,8-11H2,1H3/t16-,17?,21+,35?/m0/s1
• InChIKey: MQHDZEIJPSNSLI-TUIJMBANSA-N
• XLogP: 3.73
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide?

The IUPAC name of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide (CID 155044157) is N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide.

What is the SMILES notation for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide?

The canonical SMILES for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide is CCS(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccc(F)c(F)c3F)c2F)N(C(=O)C2CCO2)CC1(F)F.

What is the InChIKey of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide?

The InChIKey is MQHDZEIJPSNSLI-TUIJMBANSA-N. The full InChI is InChI=1S/C23H22F6N2O3S/c1-2-35(33)30-21-16(31(11-23(21,28)29)22(32)17-8-9-34-17)10-12-4-3-5-13(18(12)25)14-6-7-15(24)20(27)19(14)26/h3-7,16-17,21,30H,2,8-11H2,1H3/t16-,17?,21+,35?/m0/s1.

What are the key properties of N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide?

N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide has a molecular weight of 520.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide is sourced from PubChem (CID 155044157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).