N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C28H33F3N2O6S — CID 3514566

About N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 3514566) has the molecular formula C28H33F3N2O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 3514566
• Molecular Formula: C28H33F3N2O6S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.20
• IUPAC Name: N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: CC1C(CSCCO)OC(c2cccc(NC(=O)C3CCCN3C(=O)C(F)(F)F)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C28H33F3N2O6S/c1-17-23(16-40-13-12-34)38-26(39-24(17)19-9-7-18(15-35)8-10-19)20-4-2-5-21(14-20)32-25(36)22-6-3-11-33(22)27(37)28(29,30)31/h2,4-5,7-10,14,17,22-24,26,34-35H,3,6,11-13,15-16H2,1H3,(H,32,36)
• InChIKey: APBIXLXCKJUZAQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 3514566) is N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC1C(CSCCO)OC(c2cccc(NC(=O)C3CCCN3C(=O)C(F)(F)F)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is APBIXLXCKJUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O6S/c1-17-23(16-40-13-12-34)38-26(39-24(17)19-9-7-18(15-35)8-10-19)20-4-2-5-21(14-20)32-25(36)22-6-3-11-33(22)27(37)28(29,30)31/h2,4-5,7-10,14,17,22-24,26,34-35H,3,6,11-13,15-16H2,1H3,(H,32,36).

What are the key properties of N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3514566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).