(3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C25H28F6N2O7 — CID 127023216

About (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023216) has the molecular formula C25H28F6N2O7 and a molecular weight of 582.49 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023216
• Molecular Formula: C25H28F6N2O7
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.18
• IUPAC Name: (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1CN1C[C@@H]2COC[C@]2(COCc2ccncc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N2O3.2C2HF3O2/c1-24-20-5-3-2-4-18(20)10-23-11-19-13-26-16-21(19,14-23)15-25-12-17-6-8-22-9-7-17;2*3-2(4,5)1(6)7/h2-9,19H,10-16H2,1H3;2*(H,6,7)/t19-,21-;;/m1../s1
• InChIKey: MAXRTEFYDRSEDH-YYMFTFNESA-N
• XLogP: 4.02
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023216) is (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1CN1C[C@@H]2COC[C@]2(COCc2ccncc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MAXRTEFYDRSEDH-YYMFTFNESA-N. The full InChI is InChI=1S/C21H26N2O3.2C2HF3O2/c1-24-20-5-3-2-4-18(20)10-23-11-19-13-26-16-21(19,14-23)15-25-12-17-6-8-22-9-7-17;2*3-2(4,5)1(6)7/h2-9,19H,10-16H2,1H3;2*(H,6,7)/t19-,21-;;/m1../s1.

What are the key properties of (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).