(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C23H18F4N2O3 — CID 51463484

IUPAC(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C23H18F4N2O3/c24-14-8-6-12(7-9-14)20(30)19-18-17(16-5-2-10-28(16)19)21(31)29(22(18)32)15-4-1-3-13(11-15)23(25,26)27/h1,3-4,6-9,11,16-19H,2,5,10H2/t16-,17+,18-,19+/m1/s1
InChIKeyGILKAXPPISVCGK-HCXYKTFWSA-N
MW446.40 g/mol
LogP3.68
Rot. Bonds3

About (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 51463484) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID51463484
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C23H18F4N2O3/c24-14-8-6-12(7-9-14)20(30)19-18-17(16-5-2-10-28(16)19)21(31)29(22(18)32)15-4-1-3-13(11-15)23(25,26)27/h1,3-4,6-9,11,16-19H,2,5,10H2/t16-,17+,18-,19+/m1/s1
InChIKeyGILKAXPPISVCGK-HCXYKTFWSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.68
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

(3aR,4S,8aS,8bS)-4-benzoyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100824306
(3aS,4R,8aR,8bS)-2-(3-chlorophenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99986543
(3aR,4S,8aS,8bS)-4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100821415
(3aR,4S,8aS,8bR)-4-benzoyl-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100857074
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983625
(3aR,4S,8aS,8bR)-4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11909931
4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4912481
(3aS,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7640618
4-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4912275
(3aS,4S,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7580983
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
(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100882241

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 51463484) is (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21.
What is the InChIKey of (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is GILKAXPPISVCGK-HCXYKTFWSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c24-14-8-6-12(7-9-14)20(30)19-18-17(16-5-2-10-28(16)19)21(31)29(22(18)32)15-4-1-3-13(11-15)23(25,26)27/h1,3-4,6-9,11,16-19H,2,5,10H2/t16-,17+,18-,19+/m1/s1.
What are the key properties of (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 446.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 51463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).