N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid

C19H29F3N4O3 — CID 127022888

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17;3-2(4,5)1(6)7/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyJVYOYYPZJSGBFY-FUQNERGOSA-N
MW418.46 g/mol
LogP2.54
Rot. Bonds6

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

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022888) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID127022888
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17;3-2(4,5)1(6)7/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyJVYOYYPZJSGBFY-FUQNERGOSA-N
XLogP2.54
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid 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 N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 127022888) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid is COCCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JVYOYYPZJSGBFY-FUQNERGOSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-20(9-10-22-2)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17;3-2(4,5)1(6)7/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).