(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C27H36F9N3O7 — CID 127023943

About (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023943) has the molecular formula C27H36F9N3O7 and a molecular weight of 685.58 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023943
• Molecular Formula: C27H36F9N3O7
• Molecular Weight: 685.58 g/mol
• Exact Mass: 685.24
• IUPAC Name: (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C[C@@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H33N3O.3C2HF3O2/c1-22-11-13-24(14-12-22)16-21-20-8-10-23(15-19(20)17-25-21)9-7-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-6,19-21H,7-17H2,1H3;3*(H,6,7)/t19-,20-,21+;;;/m1.../s1
• InChIKey: ITWUTGZHZOTIQP-DGMRFUGISA-N
• XLogP: 3.71
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127023943) is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C[C@@H]2OC[C@H]3CN(CCc4ccccc4)CC[C@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ITWUTGZHZOTIQP-DGMRFUGISA-N. The full InChI is InChI=1S/C21H33N3O.3C2HF3O2/c1-22-11-13-24(14-12-22)16-21-20-8-10-23(15-19(20)17-25-21)9-7-18-5-3-2-4-6-18;3*3-2(4,5)1(6)7/h2-6,19-21H,7-17H2,1H3;3*(H,6,7)/t19-,20-,21+;;;/m1.../s1.

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

(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).