1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid

C31H39F4N3O7 — CID 67136514

About 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid

1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 67136514) has the molecular formula C31H39F4N3O7 and a molecular weight of 641.66 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67136514
• Molecular Formula: C31H39F4N3O7
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.27
• IUPAC Name: 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(O)C2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H38FN3O5.C2HF3O2/c1-7-37-23-13-18-14-33(28(31)24(18)25(30)27(23)38-8-2)16-22(35)17-11-20(29(3,4)5)26(36-6)21(12-17)32-10-9-19(34)15-32;3-2(4,5)1(6)7/h11-13,19,31,34H,7-10,14-16H2,1-6H3;(H,6,7)/b31-28-
• InChIKey: SNUPVVVIENCDDD-GIBMLHLSSA-N
• XLogP: 5.16
• TPSA: 132.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 67136514) is 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(O)C2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SNUPVVVIENCDDD-GIBMLHLSSA-N. The full InChI is InChI=1S/C29H38FN3O5.C2HF3O2/c1-7-37-23-13-18-14-33(28(31)24(18)25(30)27(23)38-8-2)16-22(35)17-11-20(29(3,4)5)26(36-6)21(12-17)32-10-9-19(34)15-32;3-2(4,5)1(6)7/h11-13,19,31,34H,7-10,14-16H2,1-6H3;(H,6,7)/b31-28-;.

What are the key properties of 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 641.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).