N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C37H34FN3O7 — CID 124937495

About N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 124937495) has the molecular formula C37H34FN3O7 and a molecular weight of 651.69 g/mol. Its IUPAC name is N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 124937495
• Molecular Formula: C37H34FN3O7
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.24
• IUPAC Name: N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H34FN3O7/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-33(42)32(38)35(48-30)41-22-21-31(40-36(41)44)39-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,42H,23H2,1-2H3,(H,39,40,43,44)/t30-,32+,33-,35-/m0/s1
• InChIKey: RAIBEZUVTIPFOJ-RJVMFPAYSA-N
• XLogP: 5.12
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 124937495) is N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is RAIBEZUVTIPFOJ-RJVMFPAYSA-N. The full InChI is InChI=1S/C37H34FN3O7/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-33(42)32(38)35(48-30)41-22-21-31(40-36(41)44)39-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,42H,23H2,1-2H3,(H,39,40,43,44)/t30-,32+,33-,35-/m0/s1.

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

N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 651.69 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 124937495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).