5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C35H36F3N3O8 — CID 70292556

About 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70292556) has the molecular formula C35H36F3N3O8 and a molecular weight of 683.68 g/mol. Its IUPAC name is 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 70292556
• Molecular Formula: C35H36F3N3O8
• Molecular Weight: 683.68 g/mol
• Exact Mass: 683.25
• IUPAC Name: 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3cc(CCC(N)C(=O)C(F)(F)F)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36F3N3O8/c1-46-25-13-9-23(10-14-25)34(22-6-4-3-5-7-22,24-11-15-26(47-2)16-12-24)48-20-29-28(42)18-30(49-29)41-19-21(32(44)40-33(41)45)8-17-27(39)31(43)35(36,37)38/h3-7,9-16,19,27-30,42H,8,17-18,20,39H2,1-2H3,(H,40,44,45)/t27?,28?,29-,30-/m0/s1
• InChIKey: GJTGVPXBIOQROY-AGTZKDDFSA-N
• XLogP: 3.60
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 70292556) is 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@@H]2O[C@H](n3cc(CCC(N)C(=O)C(F)(F)F)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is GJTGVPXBIOQROY-AGTZKDDFSA-N. The full InChI is InChI=1S/C35H36F3N3O8/c1-46-25-13-9-23(10-14-25)34(22-6-4-3-5-7-22,24-11-15-26(47-2)16-12-24)48-20-29-28(42)18-30(49-29)41-19-21(32(44)40-33(41)45)8-17-27(39)31(43)35(36,37)38/h3-7,9-16,19,27-30,42H,8,17-18,20,39H2,1-2H3,(H,40,44,45)/t27?,28?,29-,30-/m0/s1.

What are the key properties of 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 683.68 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-amino-5,5,5-trifluoro-4-oxopentyl)-1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70292556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).