[5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate

C26H26F3N3O9S3 — CID 70376089

About [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate

[5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate (PubChem CID 70376089) has the molecular formula C26H26F3N3O9S3 and a molecular weight of 677.70 g/mol. Its IUPAC name is [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate
• PubChem CID: 70376089
• Molecular Formula: C26H26F3N3O9S3
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.08
• IUPAC Name: [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate
• SMILES: COc1cccc(C(=O)NCc2cc(OC(=O)O)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1
• InChI: InChI=1S/C26H26F3N3O9S3/c1-40-19-6-2-4-16(12-19)23(33)30-15-20-14-22(41-25(34)35)24(42-20)44(38,39)32-10-8-17(9-11-32)31-18-5-3-7-21(13-18)43(36,37)26(27,28)29/h2-7,12-14,17,31H,8-11,15H2,1H3,(H,30,33)(H,34,35)
• InChIKey: XJRVAKIRYSHEQA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate?

The IUPAC name of [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate (CID 70376089) is [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate.

What is the SMILES notation for [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate?

The canonical SMILES for [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate is COc1cccc(C(=O)NCc2cc(OC(=O)O)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1.

What is the InChIKey of [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate?

The InChIKey is XJRVAKIRYSHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O9S3/c1-40-19-6-2-4-16(12-19)23(33)30-15-20-14-22(41-25(34)35)24(42-20)44(38,39)32-10-8-17(9-11-32)31-18-5-3-7-21(13-18)43(36,37)26(27,28)29/h2-7,12-14,17,31H,8-11,15H2,1H3,(H,30,33)(H,34,35).

What are the key properties of [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate?

[5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate has a molecular weight of 677.70 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate is sourced from PubChem (CID 70376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).