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

C24H32F9N3O7S — CID 155827263

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

(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827263) has the molecular formula C24H32F9N3O7S and a molecular weight of 677.58 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827263
• Molecular Formula: C24H32F9N3O7S
• Molecular Weight: 677.58 g/mol
• Exact Mass: 677.18
• IUPAC Name: (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-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]3CCN(Cc4cccs4)C[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/C18H29N3OS.3C2HF3O2/c1-19-6-8-20(9-7-19)13-18-17-12-21(5-4-15(17)14-22-18)11-16-3-2-10-23-16;3*3-2(4,5)1(6)7/h2-3,10,15,17-18H,4-9,11-14H2,1H3;3*(H,6,7)/t15-,17-,18+;;;/m0.../s1
• InChIKey: FBTCBKGPTBRRLS-BJMAWWAESA-N
• XLogP: 3.73
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155827263) is (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-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 (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-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]3CCN(Cc4cccs4)C[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 (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FBTCBKGPTBRRLS-BJMAWWAESA-N. The full InChI is InChI=1S/C18H29N3OS.3C2HF3O2/c1-19-6-8-20(9-7-19)13-18-17-12-21(5-4-15(17)14-22-18)11-16-3-2-10-23-16;3*3-2(4,5)1(6)7/h2-3,10,15,17-18H,4-9,11-14H2,1H3;3*(H,6,7)/t15-,17-,18+;;;/m0.../s1.

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

(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 677.58 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).