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

C19H27F6N3O4S — CID 155858010

IUPAC1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3S.2C2HF3O2/c1-17(2)8-12-4-3-5-13-9-18(10-14(12)13)11-15-16-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyJKJXRTUYRQJTEE-BCIMQBNMSA-N
MW507.50 g/mol
LogP3.82
Rot. Bonds4

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

1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155858010) has the molecular formula C19H27F6N3O4S and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155858010
Molecular FormulaC19H27F6N3O4S
Molecular Weight507.50 g/mol
Exact Mass507.16
IUPAC Name1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3S.2C2HF3O2/c1-17(2)8-12-4-3-5-13-9-18(10-14(12)13)11-15-16-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyJKJXRTUYRQJTEE-BCIMQBNMSA-N
XLogP3.82
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(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 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155858010) is 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)C[C@@H]1CCC[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JKJXRTUYRQJTEE-BCIMQBNMSA-N. The full InChI is InChI=1S/C15H25N3S.2C2HF3O2/c1-17(2)8-12-4-3-5-13-9-18(10-14(12)13)11-15-16-6-7-19-15;2*3-2(4,5)1(6)7/h6-7,12-14H,3-5,8-11H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).