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

C18H26F3N3O2 — CID 127022886

IUPAC1-[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3.C2HF3O2/c1-18(2)10-13-5-3-6-14-11-19(12-16(13)14)15-7-4-8-17-9-15;3-2(4,5)1(6)7/h4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyNOVPLCGPPHWPMX-YJUBXGJFSA-N
MW373.42 g/mol
LogP3.13
Rot. Bonds3

About 1-[(3aR,4R,7aS)-2-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022886) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID127022886
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name1-[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3.C2HF3O2/c1-18(2)10-13-5-3-6-14-11-19(12-16(13)14)15-7-4-8-17-9-15;3-2(4,5)1(6)7/h4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyNOVPLCGPPHWPMX-YJUBXGJFSA-N
XLogP3.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 127022886) is 1-[(3aR,4R,7aS)-2-pyridin-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-pyridin-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-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CN(C)C[C@@H]1CCC[C@@H]2CN(c3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NOVPLCGPPHWPMX-YJUBXGJFSA-N. The full InChI is InChI=1S/C16H25N3.C2HF3O2/c1-18(2)10-13-5-3-6-14-11-19(12-16(13)14)15-7-4-8-17-9-15;3-2(4,5)1(6)7/h4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-pyridin-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-pyridin-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 373.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-pyridin-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 127022886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).