[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate

C24H21F4N5O5 — CID 176717840

IUPAC[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)NC4CC(c5nccnc5C(F)(F)F)C4)c(F)c3C2=O)C(=O)N1
InChIInChI=1S/C24H21F4N5O5/c25-18-12(2-1-11-9-33(22(36)17(11)18)15-3-4-16(34)32-21(15)35)10-38-23(37)31-14-7-13(8-14)19-20(24(26,27)28)30-6-5-29-19/h1-2,5-6,13-15H,3-4,7-10H2,(H,31,37)(H,32,34,35)
InChIKeyIZIBDPWCKPBZHS-UHFFFAOYSA-N
MW535.45 g/mol
LogP2.57
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate (PubChem CID 176717840) has the molecular formula C24H21F4N5O5 and a molecular weight of 535.45 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate
PubChem CID176717840
Molecular FormulaC24H21F4N5O5
Molecular Weight535.45 g/mol
Exact Mass535.15
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)NC4CC(c5nccnc5C(F)(F)F)C4)c(F)c3C2=O)C(=O)N1
InChIInChI=1S/C24H21F4N5O5/c25-18-12(2-1-11-9-33(22(36)17(11)18)15-3-4-16(34)32-21(15)35)10-38-23(37)31-14-7-13(8-14)19-20(24(26,27)28)30-6-5-29-19/h1-2,5-6,13-15H,3-4,7-10H2,(H,31,37)(H,32,34,35)
InChIKeyIZIBDPWCKPBZHS-UHFFFAOYSA-N
XLogP2.57
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-(4-fluoro-2-methyl-3-pyridinyl)cyclobutyl]carbamate
CID 176718056
[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-([1,3]thiazolo[5,4-c]pyridin-7-yl)cyclobutyl]carbamate
CID 176717594
[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-(3-indazol-1-ylcyclobutyl)carbamate
CID 176717897
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
[3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176718055
3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342479
[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
CID 166074305
3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716609
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
CID 167342426
(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate
CID 176717704
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
CID 164584206

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate (CID 176717840) is [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)NC4CC(c5nccnc5C(F)(F)F)C4)c(F)c3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate?
The InChIKey is IZIBDPWCKPBZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O5/c25-18-12(2-1-11-9-33(22(36)17(11)18)15-3-4-16(34)32-21(15)35)10-38-23(37)31-14-7-13(8-14)19-20(24(26,27)28)30-6-5-29-19/h1-2,5-6,13-15H,3-4,7-10H2,(H,31,37)(H,32,34,35).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate has a molecular weight of 535.45 g/mol, XLogP of 2.57, 5 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)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-[3-(trifluoromethyl)pyrazin-2-yl]cyclobutyl]carbamate is sourced from PubChem (CID 176717840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).