2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C29H28F4N4O6 — CID 167926464

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1c(F)ccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27FN4O4.C2HF3O2/c1-30-12-10-27(11-13-30)15-31(14-16-4-2-3-5-18(16)27)23-19(28)7-6-17-22(23)26(36)32(25(17)35)20-8-9-21(33)29-24(20)34;3-2(4,5)1(6)7/h2-7,20H,8-15H2,1H3,(H,29,33,34);(H,6,7)
InChIKeyRDEQKRKFCQPCRD-UHFFFAOYSA-N
MW604.56 g/mol
LogP2.84
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 167926464) has the molecular formula C29H28F4N4O6 and a molecular weight of 604.56 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID167926464
Molecular FormulaC29H28F4N4O6
Molecular Weight604.56 g/mol
Exact Mass604.19
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1c(F)ccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27FN4O4.C2HF3O2/c1-30-12-10-27(11-13-30)15-31(14-16-4-2-3-5-18(16)27)23-19(28)7-6-17-22(23)26(36)32(25(17)35)20-8-9-21(33)29-24(20)34;3-2(4,5)1(6)7/h2-7,20H,8-15H2,1H3,(H,29,33,34);(H,6,7)
InChIKeyRDEQKRKFCQPCRD-UHFFFAOYSA-N
XLogP2.84
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 167926464) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1c(F)ccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)Cc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RDEQKRKFCQPCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4.C2HF3O2/c1-30-12-10-27(11-13-30)15-31(14-16-4-2-3-5-18(16)27)23-19(28)7-6-17-22(23)26(36)32(25(17)35)20-8-9-21(33)29-24(20)34;3-2(4,5)1(6)7/h2-7,20H,8-15H2,1H3,(H,29,33,34);(H,6,7).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 604.56 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167926464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).