N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane

C28H28F3N3O5 — CID 155731159

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane
SMILESCC.O=C1CCC(N2Cc3cc(CNC(=O)C(=O)c4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H22F3N3O5.C2H6/c27-26(28,29)25(9-10-25)17-4-2-15(3-5-17)21(34)23(36)30-12-14-1-6-18-16(11-14)13-32(24(18)37)19-7-8-20(33)31-22(19)35;1-2/h1-6,11,19H,7-10,12-13H2,(H,30,36)(H,31,33,35);1-2H3
InChIKeyAZGNYRGHUGEPCJ-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.57
Rot. Bonds6

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane (PubChem CID 155731159) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane
PubChem CID155731159
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane
SMILESCC.O=C1CCC(N2Cc3cc(CNC(=O)C(=O)c4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H22F3N3O5.C2H6/c27-26(28,29)25(9-10-25)17-4-2-15(3-5-17)21(34)23(36)30-12-14-1-6-18-16(11-14)13-32(24(18)37)19-7-8-20(33)31-22(19)35;1-2/h1-6,11,19H,7-10,12-13H2,(H,30,36)(H,31,33,35);1-2H3
InChIKeyAZGNYRGHUGEPCJ-UHFFFAOYSA-N
XLogP3.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-[1-(trifluoromethyl)cyclopropyl]anilino]acetamide
CID 147260532
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
CID 175913576
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
CID 155316184
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 130219446

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane (CID 155731159) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane is CC.O=C1CCC(N2Cc3cc(CNC(=O)C(=O)c4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane?
The InChIKey is AZGNYRGHUGEPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5.C2H6/c27-26(28,29)25(9-10-25)17-4-2-15(3-5-17)21(34)23(36)30-12-14-1-6-18-16(11-14)13-32(24(18)37)19-7-8-20(33)31-22(19)35;1-2/h1-6,11,19H,7-10,12-13H2,(H,30,36)(H,31,33,35);1-2H3.
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane has a molecular weight of 543.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-oxo-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide;ethane is sourced from PubChem (CID 155731159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).