5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C26H31F3N4O6S — CID 146057985

About 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057985) has the molecular formula C26H31F3N4O6S and a molecular weight of 584.62 g/mol. Its IUPAC name is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057985
• Molecular Formula: C26H31F3N4O6S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.19
• IUPAC Name: 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N4O4S.C2HF3O2/c25-23(32)24(28-10-2-1-3-11-28)8-12-27(13-9-24)17-6-7-20(19(15-17)22(30)31)26-21(29)16-18-5-4-14-33-18;3-2(4,5)1(6)7/h4-7,14-15H,1-3,8-13,16H2,(H2,25,32)(H,26,29)(H,30,31);(H,6,7)
• InChIKey: UGCKONBDZIJXOL-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057985) is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UGCKONBDZIJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C2HF3O2/c25-23(32)24(28-10-2-1-3-11-28)8-12-27(13-9-24)17-6-7-20(19(15-17)22(30)31)26-21(29)16-18-5-4-14-33-18;3-2(4,5)1(6)7/h4-7,14-15H,1-3,8-13,16H2,(H2,25,32)(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 584.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).