4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

C19H18F3N3O3 — CID 170262492

IUPAC4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@@H](N)[C@]3(C)O2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)25-15(26)13-14(16(25)27)18(3)11(24)6-17(13,2)28-18/h4-5,11,13-14H,6,24H2,1-3H3/t11-,13-,14+,17-,18+/m1/s1
InChIKeyWCXNLJHRAAYUKU-DRDFSMPYSA-N
MW393.37 g/mol
LogP2.27
Rot. Bonds1

About 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 170262492) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID170262492
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@@H](N)[C@]3(C)O2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)25-15(26)13-14(16(25)27)18(3)11(24)6-17(13,2)28-18/h4-5,11,13-14H,6,24H2,1-3H3/t11-,13-,14+,17-,18+/m1/s1
InChIKeyWCXNLJHRAAYUKU-DRDFSMPYSA-N
XLogP2.27
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (CID 170262492) is 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C[C@@H](N)[C@]3(C)O2)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is WCXNLJHRAAYUKU-DRDFSMPYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)25-15(26)13-14(16(25)27)18(3)11(24)6-17(13,2)28-18/h4-5,11,13-14H,6,24H2,1-3H3/t11-,13-,14+,17-,18+/m1/s1.
What are the key properties of 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 393.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170262492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).