1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 155827632

IUPAC1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)Cc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-17-16-11-20(9-8-15(16)13-22-17)18(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyLLLMTHUZORJMRA-JDFMPCBTSA-N
MW416.44 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827632) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID155827632
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)Cc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-17-16-11-20(9-8-15(16)13-22-17)18(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyLLLMTHUZORJMRA-JDFMPCBTSA-N
XLogP2.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;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-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 155827632) is 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is CN(C)C[C@H]1OC[C@@H]2CCN(C(=O)Cc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LLLMTHUZORJMRA-JDFMPCBTSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-19(2)12-17-16-11-20(9-8-15(16)13-22-17)18(21)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3;(H,6,7)/t15-,16-,17+;/m0./s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).