N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid

C27H30F3N3O5 — CID 11960297

About N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid

N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 11960297) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11960297
• Molecular Formula: C27H30F3N3O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)c4cccc(C#N)c4)C[C@@H]2CN(C)C3)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O3.C2HF3O2/c1-28-15-20-12-21(27-24(29)18-6-4-5-17(11-18)14-26)9-10-25(20,16-28)19-7-8-22(30-2)23(13-19)31-3;3-2(4,5)1(6)7/h4-8,11,13,20-21H,9-10,12,15-16H2,1-3H3,(H,27,29);(H,6,7)/t20-,21-,25+;/m1./s1
• InChIKey: YHJHHJVPFHYQGP-JQNYMTEESA-N
• XLogP: 3.99
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid (CID 11960297) is N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=O)c4cccc(C#N)c4)C[C@@H]2CN(C)C3)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YHJHHJVPFHYQGP-JQNYMTEESA-N. The full InChI is InChI=1S/C25H29N3O3.C2HF3O2/c1-28-15-20-12-21(27-24(29)18-6-4-5-17(11-18)14-26)9-10-25(20,16-28)19-7-8-22(30-2)23(13-19)31-3;3-2(4,5)1(6)7/h4-8,11,13,20-21H,9-10,12,15-16H2,1-3H3,(H,27,29);(H,6,7)/t20-,21-,25+;/m1./s1.

What are the key properties of N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid?

N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,5R,7aR)-7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-cyanobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11960297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).