N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C19H20F3N3O3 — CID 43068398

IUPACN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c1-24(2)11-7-8-15(14(9-11)19(20,21)22)23-16(26)10-25-17(27)12-5-3-4-6-13(12)18(25)28/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,23,26)
InChIKeyKQJMYLCJRBGKFF-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.66
Rot. Bonds4

About N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 43068398) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID43068398
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c1-24(2)11-7-8-15(14(9-11)19(20,21)22)23-16(26)10-25-17(27)12-5-3-4-6-13(12)18(25)28/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,23,26)
InChIKeyKQJMYLCJRBGKFF-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43068422
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43068400
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 7774560
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7926616
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46575824
2-(4-bromophenyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]acetamide
CID 46426398
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51152144
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 7480397
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55642613
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 43068398) is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CN(C)c1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is KQJMYLCJRBGKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-24(2)11-7-8-15(14(9-11)19(20,21)22)23-16(26)10-25-17(27)12-5-3-4-6-13(12)18(25)28/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 395.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 43068398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).