4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide

C27H24F3N3O5 — CID 175913576

IUPAC4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
SMILESNC(=O)C(=O)C(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H24F3N3O5/c28-27(29,30)26(9-10-26)17-4-2-15(3-5-17)19(22(35)23(31)36)12-14-1-6-18-16(11-14)13-33(25(18)38)20-7-8-21(34)32-24(20)37/h1-6,11,19-20H,7-10,12-13H2,(H2,31,36)(H,32,34,37)
InChIKeyJUEGLMSBVCZLDS-UHFFFAOYSA-N
MW527.50 g/mol
LogP2.42
Rot. Bonds7

About 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide (PubChem CID 175913576) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
PubChem CID175913576
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
SMILESNC(=O)C(=O)C(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H24F3N3O5/c28-27(29,30)26(9-10-26)17-4-2-15(3-5-17)19(22(35)23(31)36)12-14-1-6-18-16(11-14)13-33(25(18)38)20-7-8-21(34)32-24(20)37/h1-6,11,19-20H,7-10,12-13H2,(H2,31,36)(H,32,34,37)
InChIKeyJUEGLMSBVCZLDS-UHFFFAOYSA-N
XLogP2.42
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.42
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
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
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[(3-amino-1,1,1-trifluoropropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739034
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872676
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 130219446
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The IUPAC name of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide (CID 175913576) is 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide.
What is the SMILES notation for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The canonical SMILES for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide is NC(=O)C(=O)C(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The InChIKey is JUEGLMSBVCZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c28-27(29,30)26(9-10-26)17-4-2-15(3-5-17)19(22(35)23(31)36)12-14-1-6-18-16(11-14)13-33(25(18)38)20-7-8-21(34)32-24(20)37/h1-6,11,19-20H,7-10,12-13H2,(H2,31,36)(H,32,34,37).
What are the key properties of 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide has a molecular weight of 527.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide is sourced from PubChem (CID 175913576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).