3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C29H34F6N4O5S2 — CID 87125093

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87125093) has the molecular formula C29H34F6N4O5S2 and a molecular weight of 696.74 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87125093
• Molecular Formula: C29H34F6N4O5S2
• Molecular Weight: 696.74 g/mol
• Exact Mass: 696.19
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC(C(F)(F)F)C5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33F3N4O3S2.C2HF3O2/c1-2-39(36,37)34-8-5-17(6-9-34)24-13-32-25-22(24)11-18(12-23(25)26(31)35)19-10-21(38-16-19)15-33-7-3-4-20(14-33)27(28,29)30;3-2(4,5)1(6)7/h10-13,16-17,20,32H,2-9,14-15H2,1H3,(H2,31,35);(H,6,7)
• InChIKey: JPJCEJVAQWEXNK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 87125093) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC(C(F)(F)F)C5)c4)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JPJCEJVAQWEXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S2.C2HF3O2/c1-2-39(36,37)34-8-5-17(6-9-34)24-13-32-25-22(24)11-18(12-23(25)26(31)35)19-10-21(38-16-19)15-33-7-3-4-20(14-33)27(28,29)30;3-2(4,5)1(6)7/h10-13,16-17,20,32H,2-9,14-15H2,1H3,(H2,31,35);(H,6,7).

What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 696.74 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87125093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).