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

C35H39F3N2O6S — CID 3666047

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

N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 3666047) has the molecular formula C35H39F3N2O6S and a molecular weight of 672.77 g/mol. Its IUPAC name is N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 3666047
• Molecular Formula: C35H39F3N2O6S
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.25
• IUPAC Name: N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: CC1C(CSCCO)OC(c2ccc(-c3ccccc3CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C35H39F3N2O6S/c1-22-30(21-47-18-17-41)45-33(46-31(22)25-10-8-23(20-42)9-11-25)26-14-12-24(13-15-26)28-6-3-2-5-27(28)19-39-32(43)29-7-4-16-40(29)34(44)35(36,37)38/h2-3,5-6,8-15,22,29-31,33,41-42H,4,7,16-21H2,1H3,(H,39,43)
• InChIKey: KKLITMDLTLZREA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	5.53
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-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 3666047) is N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC1C(CSCCO)OC(c2ccc(-c3ccccc3CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is KKLITMDLTLZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O6S/c1-22-30(21-47-18-17-41)45-33(46-31(22)25-10-8-23(20-42)9-11-25)26-14-12-24(13-15-26)28-6-3-2-5-27(28)19-39-32(43)29-7-4-16-40(29)34(44)35(36,37)38/h2-3,5-6,8-15,22,29-31,33,41-42H,4,7,16-21H2,1H3,(H,39,43).

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

N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 672.77 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3666047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).