N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide

C38H43F3N4O7 — CID 11104544

About N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide

N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide (PubChem CID 11104544) has the molecular formula C38H43F3N4O7 and a molecular weight of 724.78 g/mol. Its IUPAC name is N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide
• PubChem CID: 11104544
• Molecular Formula: C38H43F3N4O7
• Molecular Weight: 724.78 g/mol
• Exact Mass: 724.31
• IUPAC Name: N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCCCCCNC(=O)C(F)(F)F)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H43F3N4O7/c1-49-29-16-12-27(13-17-29)37(26-10-6-5-7-11-26,28-14-18-30(50-2)19-15-28)51-25-32-31(46)24-34(52-32)45-23-20-33(44-36(45)48)42-21-8-3-4-9-22-43-35(47)38(39,40)41/h5-7,10-20,23,31-32,34,46H,3-4,8-9,21-22,24-25H2,1-2H3,(H,43,47)(H,42,44,48)/t31-,32+,34+/m0/s1
• InChIKey: XLLRIVVCVZZMAR-VOTWKOMSSA-N
• XLogP: 5.57
• TPSA: 133.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide (CID 11104544) is N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCCCCCNC(=O)C(F)(F)F)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide?

The InChIKey is XLLRIVVCVZZMAR-VOTWKOMSSA-N. The full InChI is InChI=1S/C38H43F3N4O7/c1-49-29-16-12-27(13-17-29)37(26-10-6-5-7-11-26,28-14-18-30(50-2)19-15-28)51-25-32-31(46)24-34(52-32)45-23-20-33(44-36(45)48)42-21-8-3-4-9-22-43-35(47)38(39,40)41/h5-7,10-20,23,31-32,34,46H,3-4,8-9,21-22,24-25H2,1-2H3,(H,43,47)(H,42,44,48)/t31-,32+,34+/m0/s1.

What are the key properties of N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide?

N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide has a molecular weight of 724.78 g/mol, XLogP of 5.57, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).