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

C32H30F3N3O8 — CID 57288277

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

N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 57288277) has the molecular formula C32H30F3N3O8 and a molecular weight of 641.60 g/mol. Its IUPAC name is N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 57288277
• Molecular Formula: C32H30F3N3O8
• Molecular Weight: 641.60 g/mol
• Exact Mass: 641.20
• IUPAC Name: N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C(NC(=O)C(F)(F)F)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H30F3N3O8/c1-43-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(44-2)15-11-21)45-18-24-27(40)26(37-29(41)32(33,34)35)28(46-24)38-17-16-25(39)36-30(38)42/h3-17,24,26-28,40H,18H2,1-2H3,(H,37,41)(H,36,39,42)/t24-,26?,27?,28-/m0/s1
• InChIKey: YXCGJVZWZXPKKD-VODUCOMMSA-N
• XLogP: 2.87
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide (CID 57288277) is N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C(NC(=O)C(F)(F)F)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is YXCGJVZWZXPKKD-VODUCOMMSA-N. The full InChI is InChI=1S/C32H30F3N3O8/c1-43-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(44-2)15-11-21)45-18-24-27(40)26(37-29(41)32(33,34)35)28(46-24)38-17-16-25(39)36-30(38)42/h3-17,24,26-28,40H,18H2,1-2H3,(H,37,41)(H,36,39,42)/t24-,26?,27?,28-/m0/s1.

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

N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 641.60 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57288277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).