1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C18H27F3N4O2 — CID 127021382

IUPAC1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-12-7-8-16(18-17-12)20-10-14-6-4-5-13(9-19(2)3)15(14)11-20;3-2(4,5)1(6)7/h7-8,13-15H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyVQECZLYNZHRBCP-ONAKXNSWSA-N
MW388.43 g/mol
LogP2.83
Rot. Bonds3

About 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127021382) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID127021382
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-12-7-8-16(18-17-12)20-10-14-6-4-5-13(9-19(2)3)15(14)11-20;3-2(4,5)1(6)7/h7-8,13-15H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyVQECZLYNZHRBCP-ONAKXNSWSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 127021382) is 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is Cc1ccc(N2C[C@H]3CCC[C@@H](CN(C)C)[C@H]3C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VQECZLYNZHRBCP-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H26N4.C2HF3O2/c1-12-7-8-16(18-17-12)20-10-14-6-4-5-13(9-19(2)3)15(14)11-20;3-2(4,5)1(6)7/h7-8,13-15H,4-6,9-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 388.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).