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

C35H34F3N3O8 — CID 22840980

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

N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 22840980) has the molecular formula C35H34F3N3O8 and a molecular weight of 681.66 g/mol. Its IUPAC name is N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
• PubChem CID: 22840980
• Molecular Formula: C35H34F3N3O8
• Molecular Weight: 681.66 g/mol
• Exact Mass: 681.23
• IUPAC Name: N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
• SMILES: C=CC(NC(=O)C(F)(F)F)c1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H34F3N3O8/c1-4-27(39-32(44)35(36,37)38)26-19-41(33(45)40-31(26)43)30-18-28(42)29(49-30)20-48-34(21-8-6-5-7-9-21,22-10-14-24(46-2)15-11-22)23-12-16-25(47-3)17-13-23/h4-17,19,27-30,42H,1,18,20H2,2-3H3,(H,39,44)(H,40,43,45)/t27?,28-,29+,30+/m0/s1
• InChIKey: PPISXNQJCZDXRS-NIXPGEGASA-N
• XLogP: 4.12
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.66
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide (CID 22840980) is N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide is C=CC(NC(=O)C(F)(F)F)c1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O.

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

The InChIKey is PPISXNQJCZDXRS-NIXPGEGASA-N. The full InChI is InChI=1S/C35H34F3N3O8/c1-4-27(39-32(44)35(36,37)38)26-19-41(33(45)40-31(26)43)30-18-28(42)29(49-30)20-48-34(21-8-6-5-7-9-21,22-10-14-24(46-2)15-11-22)23-12-16-25(47-3)17-13-23/h4-17,19,27-30,42H,1,18,20H2,2-3H3,(H,39,44)(H,40,43,45)/t27?,28-,29+,30+/m0/s1.

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

N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 681.66 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22840980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).