N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide

C40H42F3N3O8S — CID 58947884

About N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 58947884) has the molecular formula C40H42F3N3O8S and a molecular weight of 781.85 g/mol. Its IUPAC name is N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 58947884
• Molecular Formula: C40H42F3N3O8S
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.26
• IUPAC Name: N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OCC2OC(n3cc(CCCNC(=O)C(F)(F)F)c4cc(NS(C)(=O)=O)ccc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H42F3N3O8S/c1-51-31-16-11-28(12-17-31)39(27-9-5-4-6-10-27,29-13-18-32(52-2)19-14-29)53-25-36-35(47)23-37(54-36)46-24-26(8-7-21-44-38(48)40(41,42)43)33-22-30(15-20-34(33)46)45-55(3,49)50/h4-6,9-20,22,24,35-37,45,47H,7-8,21,23,25H2,1-3H3,(H,44,48)
• InChIKey: OPRXOKHLVSSPFU-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide (CID 58947884) is N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OCC2OC(n3cc(CCCNC(=O)C(F)(F)F)c4cc(NS(C)(=O)=O)ccc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is OPRXOKHLVSSPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N3O8S/c1-51-31-16-11-28(12-17-31)39(27-9-5-4-6-10-27,29-13-18-32(52-2)19-14-29)53-25-36-35(47)23-37(54-36)46-24-26(8-7-21-44-38(48)40(41,42)43)33-22-30(15-20-34(33)46)45-55(3,49)50/h4-6,9-20,22,24,35-37,45,47H,7-8,21,23,25H2,1-3H3,(H,44,48).

What are the key properties of N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide?

N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 781.85 g/mol, XLogP of 6.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(methanesulfonamido)indol-3-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58947884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).