(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide

C41H45F3N4O9 — CID 15484915

About (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide

(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide (PubChem CID 15484915) has the molecular formula C41H45F3N4O9 and a molecular weight of 794.82 g/mol. Its IUPAC name is (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
• PubChem CID: 15484915
• Molecular Formula: C41H45F3N4O9
• Molecular Weight: 794.82 g/mol
• Exact Mass: 794.31
• IUPAC Name: (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H45F3N4O9/c1-54-31-17-13-29(14-18-31)40(28-10-6-5-7-11-28,30-15-19-32(55-2)20-16-30)56-26-34-33(49)24-36(57-34)48-25-27(37(51)47-39(48)53)12-21-35(50)45-22-8-3-4-9-23-46-38(52)41(42,43)44/h5-7,10-21,25,33-34,36,49H,3-4,8-9,22-24,26H2,1-2H3,(H,45,50)(H,46,52)(H,47,51,53)/b21-12+/t33-,34+,36+/m0/s1
• InChIKey: FHJKJNOZOPKQQQ-JFYNCNQLSA-N
• XLogP: 4.58
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide?

The IUPAC name of (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide (CID 15484915) is (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide?

The InChIKey is FHJKJNOZOPKQQQ-JFYNCNQLSA-N. The full InChI is InChI=1S/C41H45F3N4O9/c1-54-31-17-13-29(14-18-31)40(28-10-6-5-7-11-28,30-15-19-32(55-2)20-16-30)56-26-34-33(49)24-36(57-34)48-25-27(37(51)47-39(48)53)12-21-35(50)45-22-8-3-4-9-23-46-38(52)41(42,43)44/h5-7,10-21,25,33-34,36,49H,3-4,8-9,22-24,26H2,1-2H3,(H,45,50)(H,46,52)(H,47,51,53)/b21-12+/t33-,34+,36+/m0/s1.

What are the key properties of (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide?

(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide has a molecular weight of 794.82 g/mol, XLogP of 4.58, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide is sourced from PubChem (CID 15484915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).