4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C24H23F4N3O2 — CID 73349679

IUPAC4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H23F4N3O2/c25-17-9-5-15(6-10-17)13-31-22(32)19-20(23(31,33)24(26,27)28)18-2-1-11-30(18)21(19)16-7-3-14(12-29)4-8-16/h3-9,17-21,33H,1-2,10-11,13H2/t17?,18-,19-,20-,21-,23+/m0/s1
InChIKeyYSBZPGDSOHVOJP-VBBRKAFYSA-N
MW461.46 g/mol
LogP3.63
Rot. Bonds3

About 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 73349679) has the molecular formula C24H23F4N3O2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID73349679
Molecular FormulaC24H23F4N3O2
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H23F4N3O2/c25-17-9-5-15(6-10-17)13-31-22(32)19-20(23(31,33)24(26,27)28)18-2-1-11-30(18)21(19)16-7-3-14(12-29)4-8-16/h3-9,17-21,33H,1-2,10-11,13H2/t17?,18-,19-,20-,21-,23+/m0/s1
InChIKeyYSBZPGDSOHVOJP-VBBRKAFYSA-N
XLogP3.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 73349679) is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1.
What is the InChIKey of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is YSBZPGDSOHVOJP-VBBRKAFYSA-N. The full InChI is InChI=1S/C24H23F4N3O2/c25-17-9-5-15(6-10-17)13-31-22(32)19-20(23(31,33)24(26,27)28)18-2-1-11-30(18)21(19)16-7-3-14(12-29)4-8-16/h3-9,17-21,33H,1-2,10-11,13H2/t17?,18-,19-,20-,21-,23+/m0/s1.
What are the key properties of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 461.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 73349679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).