4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C23H18ClF3N2O3 — CID 4906941

IUPAC4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccccc1)C1C2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C2CCCN21
InChIInChI=1S/C23H18ClF3N2O3/c24-14-9-8-13(23(25,26)27)11-16(14)29-21(31)17-15-7-4-10-28(15)19(18(17)22(29)32)20(30)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15,17-19H,4,7,10H2
InChIKeyLUNBNVJKDRBLKW-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.19
Rot. Bonds3

About 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 4906941) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID4906941
Molecular FormulaC23H18ClF3N2O3
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccccc1)C1C2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C2CCCN21
InChIInChI=1S/C23H18ClF3N2O3/c24-14-9-8-13(23(25,26)27)11-16(14)29-21(31)17-15-7-4-10-28(15)19(18(17)22(29)32)20(30)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15,17-19H,4,7,10H2
InChIKeyLUNBNVJKDRBLKW-UHFFFAOYSA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 4906941) is 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C(c1ccccc1)C1C2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C2CCCN21.
What is the InChIKey of 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is LUNBNVJKDRBLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c24-14-9-8-13(23(25,26)27)11-16(14)29-21(31)17-15-7-4-10-28(15)19(18(17)22(29)32)20(30)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15,17-19H,4,7,10H2.
What are the key properties of 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 462.86 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 4906941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).