[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

C19H21F3N3O3+ — CID 7480397

IUPAC[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccccc1C(F)(F)F)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H20F3N3O3/c1-24(11-25-17(27)12-6-2-3-7-13(12)18(25)28)10-16(26)23-15-9-5-4-8-14(15)19(20,21)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,26)/p+1/t12-,13+
InChIKeyYPYJXUMGTWJOSV-BETUJISGSA-O
MW396.39 g/mol
LogP1.07
Rot. Bonds5

About [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 7480397) has the molecular formula C19H21F3N3O3+ and a molecular weight of 396.39 g/mol. Its IUPAC name is [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID7480397
Molecular FormulaC19H21F3N3O3+
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccccc1C(F)(F)F)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H20F3N3O3/c1-24(11-25-17(27)12-6-2-3-7-13(12)18(25)28)10-16(26)23-15-9-5-4-8-14(15)19(20,21)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,26)/p+1/t12-,13+
InChIKeyYPYJXUMGTWJOSV-BETUJISGSA-O
XLogP1.07
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-(naphthalen-2-ylmethyl)-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9261664
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11921034
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9222103
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 8559716
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 43068398
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 11924430
benzhydryl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 2461411
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286316

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (CID 7480397) is [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccccc1C(F)(F)F)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is YPYJXUMGTWJOSV-BETUJISGSA-O. The full InChI is InChI=1S/C19H20F3N3O3/c1-24(11-25-17(27)12-6-2-3-7-13(12)18(25)28)10-16(26)23-15-9-5-4-8-14(15)19(20,21)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,23,26)/p+1/t12-,13+.
What are the key properties of [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 396.39 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 7480397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).