N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H25F3N4O6 — CID 166425873

IUPACN-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(C(=O)N[C@H]4CCCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O4.C2HF3O2/c25-17-7-6-16(19(27)23-17)24-11-13-9-12(4-5-15(13)20(24)28)18(26)22-14-3-1-2-8-21-10-14;3-2(4,5)1(6)7/h4-5,9,14,16,21H,1-3,6-8,10-11H2,(H,22,26)(H,23,25,27);(H,6,7)/t14-,16?;/m0./s1
InChIKeyXFZTYQVFRVUSEW-HBYWCBEISA-N
MW498.46 g/mol
LogP0.95
Rot. Bonds3

About N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166425873) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166425873
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC NameN-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(C(=O)N[C@H]4CCCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O4.C2HF3O2/c25-17-7-6-16(19(27)23-17)24-11-13-9-12(4-5-15(13)20(24)28)18(26)22-14-3-1-2-8-21-10-14;3-2(4,5)1(6)7/h4-5,9,14,16,21H,1-3,6-8,10-11H2,(H,22,26)(H,23,25,27);(H,6,7)/t14-,16?;/m0./s1
InChIKeyXFZTYQVFRVUSEW-HBYWCBEISA-N
XLogP0.95
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
N-[(R)-cyclopentyl(phenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231155
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
N-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339050
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[2,2,2-trifluoro-1-(3-methylcyclohexyl)ethyl]-3H-isoindole-5-carboxamide
CID 155350197
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338858
propan-2-yl 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]piperidine-1-carboxylate
CID 166409636

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166425873) is N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(C(=O)N[C@H]4CCCCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XFZTYQVFRVUSEW-HBYWCBEISA-N. The full InChI is InChI=1S/C20H24N4O4.C2HF3O2/c25-17-7-6-16(19(27)23-17)24-11-13-9-12(4-5-15(13)20(24)28)18(26)22-14-3-1-2-8-21-10-14;3-2(4,5)1(6)7/h4-5,9,14,16,21H,1-3,6-8,10-11H2,(H,22,26)(H,23,25,27);(H,6,7)/t14-,16?;/m0./s1.
What are the key properties of N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.46 g/mol, XLogP of 0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-azepan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166425873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).