2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H26ClF3N2O4 — CID 155843038

About 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155843038) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155843038
• Molecular Formula: C20H26ClF3N2O4
• Molecular Weight: 450.89 g/mol
• Exact Mass: 450.15
• IUPAC Name: 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)C[C@H]1OC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25ClN2O2.C2HF3O2/c1-20(2)18(22)9-17-15-7-8-21(11-14(15)12-23-17)10-13-5-3-4-6-16(13)19;3-2(4,5)1(6)7/h3-6,14-15,17H,7-12H2,1-2H3;(H,6,7)/t14-,15-,17-;/m1./s1
• InChIKey: HTFMESWXHPIBBT-VVXOQCHWSA-N
• XLogP: 3.29
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.89
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155843038) is 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)C[C@H]1OC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is HTFMESWXHPIBBT-VVXOQCHWSA-N. The full InChI is InChI=1S/C18H25ClN2O2.C2HF3O2/c1-20(2)18(22)9-17-15-7-8-21(11-14(15)12-23-17)10-13-5-3-4-6-16(13)19;3-2(4,5)1(6)7/h3-6,14-15,17H,7-12H2,1-2H3;(H,6,7)/t14-,15-,17-;/m1./s1.

What are the key properties of 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.89 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).