4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H16F3N3O3 — CID 162549666

IUPAC4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN[C@]12C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C1C1(C)C=CC2(C)O1
InChIInChI=1S/C19H16F3N3O3/c1-16-6-7-17(2,28-16)18(24-3)13(16)14(26)25(15(18)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-8,13,24H,1-3H3/t13?,16?,17?,18-/m0/s1
InChIKeyLCUPVQYIXNMCRL-NEGSROCKSA-N
MW391.35 g/mol
LogP2.14
Rot. Bonds2

About 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162549666) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162549666
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN[C@]12C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C1C1(C)C=CC2(C)O1
InChIInChI=1S/C19H16F3N3O3/c1-16-6-7-17(2,28-16)18(24-3)13(16)14(26)25(15(18)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-8,13,24H,1-3H3/t13?,16?,17?,18-/m0/s1
InChIKeyLCUPVQYIXNMCRL-NEGSROCKSA-N
XLogP2.14
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(3aS,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58746084
4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 67504623
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951

Frequently Asked Questions

What is the IUPAC name of 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 162549666) is 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CN[C@]12C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C1C1(C)C=CC2(C)O1.
What is the InChIKey of 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LCUPVQYIXNMCRL-NEGSROCKSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-16-6-7-17(2,28-16)18(24-3)13(16)14(26)25(15(18)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-8,13,24H,1-3H3/t13?,16?,17?,18-/m0/s1.
What are the key properties of 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 391.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162549666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).