[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C23H24F3N3O6 — CID 2099563

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)14-5-6-18(28-7-9-34-10-8-28)17(11-14)27-19(30)13-35-20(31)12-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-2,5-6,11,15-16H,3-4,7-10,12-13H2,(H,27,30)/t15-,16-/m1/s1
InChIKeyDJYRJWOQLSIBBS-HZPDHXFCSA-N
MW495.45 g/mol
LogP1.97
Rot. Bonds6

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 2099563) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID2099563
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)14-5-6-18(28-7-9-34-10-8-28)17(11-14)27-19(30)13-35-20(31)12-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-2,5-6,11,15-16H,3-4,7-10,12-13H2,(H,27,30)/t15-,16-/m1/s1
InChIKeyDJYRJWOQLSIBBS-HZPDHXFCSA-N
XLogP1.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 7669566
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286956
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 4831200
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 24981606
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983757
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2642055
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40821592
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4855837
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 55449749
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 2487812
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997827

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 2099563) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is O=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is DJYRJWOQLSIBBS-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c24-23(25,26)14-5-6-18(28-7-9-34-10-8-28)17(11-14)27-19(30)13-35-20(31)12-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-2,5-6,11,15-16H,3-4,7-10,12-13H2,(H,27,30)/t15-,16-/m1/s1.
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 495.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2099563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).