2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C32H31F3N2O7S — CID 5177152

About 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 5177152) has the molecular formula C32H31F3N2O7S and a molecular weight of 644.67 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 5177152
• Molecular Formula: C32H31F3N2O7S
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.18
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C3CCCN3C(=O)C(F)(F)F)c2)O1
• InChI: InChI=1S/C32H31F3N2O7S/c33-32(34,35)31(42)37-14-4-8-25(37)28(39)36-22-6-3-5-21(15-22)30-43-23(18-45-27-9-2-1-7-24(27)29(40)41)16-26(44-30)20-12-10-19(17-38)11-13-20/h1-3,5-7,9-13,15,23,25-26,30,38H,4,8,14,16-18H2,(H,36,39)(H,40,41)
• InChIKey: AVAUYKITWZAXRT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 5177152) is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)C3CCCN3C(=O)C(F)(F)F)c2)O1.

What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is AVAUYKITWZAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O7S/c33-32(34,35)31(42)37-14-4-8-25(37)28(39)36-22-6-3-5-21(15-22)30-43-23(18-45-27-9-2-1-7-24(27)29(40)41)16-26(44-30)20-12-10-19(17-38)11-13-20/h1-3,5-7,9-13,15,23,25-26,30,38H,4,8,14,16-18H2,(H,36,39)(H,40,41).

What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 644.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 5177152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).