ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate

C25H26F3N3O6 — CID 178169129

IUPACethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate
SMILESCCOC(=O)C(CCC(N)=O)N1Cc2cc(OCC(=O)NCc3ccccc3C(F)(F)F)ccc2C1=O
InChIInChI=1S/C25H26F3N3O6/c1-2-36-24(35)20(9-10-21(29)32)31-13-16-11-17(7-8-18(16)23(31)34)37-14-22(33)30-12-15-5-3-4-6-19(15)25(26,27)28/h3-8,11,20H,2,9-10,12-14H2,1H3,(H2,29,32)(H,30,33)
InChIKeyNHTPZULZAIMTKT-UHFFFAOYSA-N
MW521.49 g/mol
LogP2.55
Rot. Bonds11

About ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate

ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate (PubChem CID 178169129) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate
PubChem CID178169129
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Nameethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate
SMILESCCOC(=O)C(CCC(N)=O)N1Cc2cc(OCC(=O)NCc3ccccc3C(F)(F)F)ccc2C1=O
InChIInChI=1S/C25H26F3N3O6/c1-2-36-24(35)20(9-10-21(29)32)31-13-16-11-17(7-8-18(16)23(31)34)37-14-22(33)30-12-15-5-3-4-6-19(15)25(26,27)28/h3-8,11,20H,2,9-10,12-14H2,1H3,(H2,29,32)(H,30,33)
InChIKeyNHTPZULZAIMTKT-UHFFFAOYSA-N
XLogP2.55
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate with MolForge

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Related Compounds

5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
2-propan-2-yloxy-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 112686778
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
5-amino-4-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 82010760
N-[(2-ethoxyphenyl)methyl]-2-(3-methylphenoxy)acetamide
CID 53288654
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
3-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480450
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112978188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate?
The IUPAC name of ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate (CID 178169129) is ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate is CCOC(=O)C(CCC(N)=O)N1Cc2cc(OCC(=O)NCc3ccccc3C(F)(F)F)ccc2C1=O.
What is the InChIKey of ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate?
The InChIKey is NHTPZULZAIMTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c1-2-36-24(35)20(9-10-21(29)32)31-13-16-11-17(7-8-18(16)23(31)34)37-14-22(33)30-12-15-5-3-4-6-19(15)25(26,27)28/h3-8,11,20H,2,9-10,12-14H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate?
ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate has a molecular weight of 521.49 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-oxo-2-[3-oxo-6-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 178169129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).