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

C24H24F4N4O2 — CID 73349674

IUPAC4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H24F4N4O2/c25-16-9-3-13(4-10-16)12-32-22(33)18-19(23(32,34)24(26,27)28)17-2-1-11-31(17)20(18)14-5-7-15(8-6-14)21(29)30/h3-10,17-20,34H,1-2,11-12H2,(H3,29,30)/t17-,18-,19-,20-,23+/m0/s1
InChIKeyGHLPNRZUWKNGPQ-GZMKSWLHSA-N
MW476.47 g/mol
LogP3.15
Rot. Bonds4

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

4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (PubChem CID 73349674) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
PubChem CID73349674
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H24F4N4O2/c25-16-9-3-13(4-10-16)12-32-22(33)18-19(23(32,34)24(26,27)28)17-2-1-11-31(17)20(18)14-5-7-15(8-6-14)21(29)30/h3-10,17-20,34H,1-2,11-12H2,(H3,29,30)/t17-,18-,19-,20-,23+/m0/s1
InChIKeyGHLPNRZUWKNGPQ-GZMKSWLHSA-N
XLogP3.15
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (CID 73349674) is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[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-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The InChIKey is GHLPNRZUWKNGPQ-GZMKSWLHSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c25-16-9-3-13(4-10-16)12-32-22(33)18-19(23(32,34)24(26,27)28)17-2-1-11-31(17)20(18)14-5-7-15(8-6-14)21(29)30/h3-10,17-20,34H,1-2,11-12H2,(H3,29,30)/t17-,18-,19-,20-,23+/m0/s1.
What are the key properties of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide has a molecular weight of 476.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 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-fluorophenyl)methyl]-1-hydroxy-3-oxo-1-(trifluoromethyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 73349674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).