N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide

C35H36F3N3O8 — CID 22869145

About N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 22869145) has the molecular formula C35H36F3N3O8 and a molecular weight of 683.68 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 22869145
• Molecular Formula: C35H36F3N3O8
• Molecular Weight: 683.68 g/mol
• Exact Mass: 683.25
• IUPAC Name: N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36F3N3O8/c1-46-26-14-10-24(11-15-26)34(23-8-4-3-5-9-23,25-12-16-27(47-2)17-13-25)48-21-29-28(42)19-30(49-29)41-20-22(31(43)40-33(41)45)7-6-18-39-32(44)35(36,37)38/h3-5,8-17,20,28-30,42H,6-7,18-19,21H2,1-2H3,(H,39,44)(H,40,43,45)/t28-,29+,30+/m0/s1
• InChIKey: BUVYZKJVQMYDDO-FRXPANAUSA-N
• XLogP: 3.82
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide (CID 22869145) is N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(CCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is BUVYZKJVQMYDDO-FRXPANAUSA-N. The full InChI is InChI=1S/C35H36F3N3O8/c1-46-26-14-10-24(11-15-26)34(23-8-4-3-5-9-23,25-12-16-27(47-2)17-13-25)48-21-29-28(42)19-30(49-29)41-20-22(31(43)40-33(41)45)7-6-18-39-32(44)35(36,37)38/h3-5,8-17,20,28-30,42H,6-7,18-19,21H2,1-2H3,(H,39,44)(H,40,43,45)/t28-,29+,30+/m0/s1.

What are the key properties of N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide?

N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 683.68 g/mol, XLogP of 3.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22869145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).