(2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate

C35H43F3N4O7 — CID 87284041

About (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate

(2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate (PubChem CID 87284041) has the molecular formula C35H43F3N4O7 and a molecular weight of 688.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate
• PubChem CID: 87284041
• Molecular Formula: C35H43F3N4O7
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.31
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OC(CC)C(=O)OC(=O)C(F)(F)F)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H43F3N4O7/c1-8-27(32(45)49-33(46)35(36,37)38)48-29-24(34(4,5)6)13-20(14-25(29)42-12-10-11-19(42)3)26(43)18-41-17-21-15-28(47-9-2)23(31(44)40-7)16-22(21)30(41)39/h13-16,19,27,39H,8-12,17-18H2,1-7H3,(H,40,44)/b39-30-
• InChIKey: VSMKDYNKQGYRFG-RRCMXBARSA-N
• XLogP: 5.54
• TPSA: 138.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate (CID 87284041) is (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OC(CC)C(=O)OC(=O)C(F)(F)F)c(C(C)(C)C)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate?

The InChIKey is VSMKDYNKQGYRFG-RRCMXBARSA-N. The full InChI is InChI=1S/C35H43F3N4O7/c1-8-27(32(45)49-33(46)35(36,37)38)48-29-24(34(4,5)6)13-20(14-25(29)42-12-10-11-19(42)3)26(43)18-41-17-21-15-28(47-9-2)23(31(44)40-7)16-22(21)30(41)39/h13-16,19,27,39H,8-12,17-18H2,1-7H3,(H,40,44)/b39-30-.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate?

(2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate has a molecular weight of 688.74 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoate is sourced from PubChem (CID 87284041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).