(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 155839772

IUPAC(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(C)C2CCC[C@@H]3CN(C(N)=O)C[C@H]23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(10-13-5-3-7-15(9-13)23-2)17-8-4-6-14-11-21(18(19)22)12-16(14)17;3-2(4,5)1(6)7/h3,5,7,9,14,16-17H,4,6,8,10-12H2,1-2H3,(H2,19,22);(H,6,7)/t14-,16+,17?;/m1./s1
InChIKeyAAYWLPATTHUAFH-GTIOEJKOSA-N
MW431.46 g/mol
LogP2.94
Rot. Bonds4

About (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839772) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839772
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(C)C2CCC[C@@H]3CN(C(N)=O)C[C@H]23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(10-13-5-3-7-15(9-13)23-2)17-8-4-6-14-11-21(18(19)22)12-16(14)17;3-2(4,5)1(6)7/h3,5,7,9,14,16-17H,4,6,8,10-12H2,1-2H3,(H2,19,22);(H,6,7)/t14-,16+,17?;/m1./s1
InChIKeyAAYWLPATTHUAFH-GTIOEJKOSA-N
XLogP2.94
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone
CID 131690076
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N-methylcyclopentan-1-amine
CID 61419887
2-N-[(3-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420564
N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 75386810
N-[(3-methoxyphenyl)methyl]-N-methyltricyclo[5.2.1.02,6]decan-8-amine
CID 72609978
1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 155983177
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
1-[(3-methoxyphenyl)methyl-methylsulfamoyl]pyrrolidine-2-carboxylic acid
CID 71941905
1-N-[(3-methoxyphenyl)methyl]-1-N-methylcyclohexane-1,3-diamine
CID 79468311
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(3-methoxyphenyl)ethanone
CID 155503193

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155839772) is (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(C)C2CCC[C@@H]3CN(C(N)=O)C[C@H]23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AAYWLPATTHUAFH-GTIOEJKOSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-20(10-13-5-3-7-15(9-13)23-2)17-8-4-6-14-11-21(18(19)22)12-16(14)17;3-2(4,5)1(6)7/h3,5,7,9,14,16-17H,4,6,8,10-12H2,1-2H3,(H2,19,22);(H,6,7)/t14-,16+,17?;/m1./s1.
What are the key properties of (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).