4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid

C30H27F5N2O7S — CID 175043189

About 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid

4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid (PubChem CID 175043189) has the molecular formula C30H27F5N2O7S and a molecular weight of 654.61 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
• PubChem CID: 175043189
• Molecular Formula: C30H27F5N2O7S
• Molecular Weight: 654.61 g/mol
• Exact Mass: 654.15
• IUPAC Name: 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@]2(O)CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C30H27F5N2O7S/c31-22-23(32)25(34)27(26(35)24(22)33)45(42,43)37-13-1-12-30(37,41)29(40)36(21-8-6-20(7-9-21)28(38)39)16-17-2-4-18(5-3-17)19-10-14-44-15-11-19/h2-9,19,41H,1,10-16H2,(H,38,39)/t30-/m1/s1
• InChIKey: RYFPKZZTDMREBG-SSEXGKCCSA-N
• XLogP: 4.68
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?

The IUPAC name of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid (CID 175043189) is 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@]2(O)CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?

The InChIKey is RYFPKZZTDMREBG-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27F5N2O7S/c31-22-23(32)25(34)27(26(35)24(22)33)45(42,43)37-13-1-12-30(37,41)29(40)36(21-8-6-20(7-9-21)28(38)39)16-17-2-4-18(5-3-17)19-10-14-44-15-11-19/h2-9,19,41H,1,10-16H2,(H,38,39)/t30-/m1/s1.

What are the key properties of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?

4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid has a molecular weight of 654.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 175043189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).