[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid

C18H24F3N3O4 — CID 172910814

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid (PubChem CID 172910814) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid
• PubChem CID: 172910814
• Molecular Formula: C18H24F3N3O4
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.17
• IUPAC Name: [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid
• SMILES: CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cnccc3C(F)(F)F)C[C@@H]2C[C@H]1O.O=CO
• InChI: InChI=1S/C17H22F3N3O2.CH2O2/c1-22(2)14-5-10-8-23(9-11(10)6-15(14)24)16(25)12-7-21-4-3-13(12)17(18,19)20;2-1-3/h3-4,7,10-11,14-15,24H,5-6,8-9H2,1-2H3;1H,(H,2,3)/t10-,11+,14-,15-;/m1./s1
• InChIKey: UTPUFSNIUWRFGZ-NWGQJQPPSA-N
• XLogP: 1.57
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid?

The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid (CID 172910814) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid.

What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid?

The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cnccc3C(F)(F)F)C[C@@H]2C[C@H]1O.O=CO.

What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid?

The InChIKey is UTPUFSNIUWRFGZ-NWGQJQPPSA-N. The full InChI is InChI=1S/C17H22F3N3O2.CH2O2/c1-22(2)14-5-10-8-23(9-11(10)6-15(14)24)16(25)12-7-21-4-3-13(12)17(18,19)20;2-1-3/h3-4,7,10-11,14-15,24H,5-6,8-9H2,1-2H3;1H,(H,2,3)/t10-,11+,14-,15-;/m1./s1.

What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid?

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid has a molecular weight of 403.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid is sourced from PubChem (CID 172910814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).