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

C22H21F3N2O4 — CID 10173505

IUPAC4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](OCC3CC3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H21F3N2O4/c1-20-8-15(30-10-11-3-4-11)21(2,31-20)17-16(20)18(28)27(19(17)29)13-6-5-12(9-26)14(7-13)22(23,24)25/h5-7,11,15-17H,3-4,8,10H2,1-2H3/t15-,16-,17+,20?,21?/m1/s1
InChIKeyDRDZCHYNVSLUQA-QGGNESHTSA-N
MW434.41 g/mol
LogP3.43
Rot. Bonds4

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

4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10173505) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10173505
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](OCC3CC3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H21F3N2O4/c1-20-8-15(30-10-11-3-4-11)21(2,31-20)17-16(20)18(28)27(19(17)29)13-6-5-12(9-26)14(7-13)22(23,24)25/h5-7,11,15-17H,3-4,8,10H2,1-2H3/t15-,16-,17+,20?,21?/m1/s1
InChIKeyDRDZCHYNVSLUQA-QGGNESHTSA-N
XLogP3.43
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 10173505) is 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@@H](OCC3CC3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DRDZCHYNVSLUQA-QGGNESHTSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-20-8-15(30-10-11-3-4-11)21(2,31-20)17-16(20)18(28)27(19(17)29)13-6-5-12(9-26)14(7-13)22(23,24)25/h5-7,11,15-17H,3-4,8,10H2,1-2H3/t15-,16-,17+,20?,21?/m1/s1.
What are the key properties of 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 434.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,7aS)-5-(cyclopropylmethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10173505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).