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

C24H18F4N2O3 — CID 68537808

IUPAC4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](Cc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C24H18F4N2O3/c1-22-8-9-23(33-22,11-13-2-5-15(25)6-3-13)19-18(22)20(31)30(21(19)32)16-7-4-14(12-29)17(10-16)24(26,27)28/h2-7,10,18-19H,8-9,11H2,1H3/t18-,19+,22-,23-/m1/s1
InChIKeyQDTBFECWXJAKJN-IYRWYFENSA-N
MW458.41 g/mol
LogP4.39
Rot. Bonds3

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

4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 68537808) has the molecular formula C24H18F4N2O3 and a molecular weight of 458.41 g/mol. Its IUPAC name is 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID68537808
Molecular FormulaC24H18F4N2O3
Molecular Weight458.41 g/mol
Exact Mass458.13
IUPAC Name4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](Cc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C24H18F4N2O3/c1-22-8-9-23(33-22,11-13-2-5-15(25)6-3-13)19-18(22)20(31)30(21(19)32)16-7-4-14(12-29)17(10-16)24(26,27)28/h2-7,10,18-19H,8-9,11H2,1H3/t18-,19+,22-,23-/m1/s1
InChIKeyQDTBFECWXJAKJN-IYRWYFENSA-N
XLogP4.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-(2-phenoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537899
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 68906156
N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 69382009
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-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
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
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-[(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-[(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
N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide
CID 58745867

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 68537808) is 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CC[C@](Cc3ccc(F)cc3)(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,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QDTBFECWXJAKJN-IYRWYFENSA-N. The full InChI is InChI=1S/C24H18F4N2O3/c1-22-8-9-23(33-22,11-13-2-5-15(25)6-3-13)19-18(22)20(31)30(21(19)32)16-7-4-14(12-29)17(10-16)24(26,27)28/h2-7,10,18-19H,8-9,11H2,1H3/t18-,19+,22-,23-/m1/s1.
What are the key properties of 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 458.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).