4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid

C28H30F3N3O5 — CID 68737854

About 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid

4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 68737854) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 68737854
• Molecular Formula: C28H30F3N3O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1c(C(=O)NC2CCN(C(=O)O)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
• InChI: InChI=1S/C28H30F3N3O5/c1-17-23-7-6-22(16-24(23)39-25(17)26(35)32-19-8-12-34(13-9-19)27(36)37)38-21-10-14-33(15-11-21)20-4-2-18(3-5-20)28(29,30)31/h2-7,16,19,21H,8-15H2,1H3,(H,32,35)(H,36,37)
• InChIKey: USFBZBIKCOVZQW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 68737854) is 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid is Cc1c(C(=O)NC2CCN(C(=O)O)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12.

What is the InChIKey of 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is USFBZBIKCOVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-17-23-7-6-22(16-24(23)39-25(17)26(35)32-19-8-12-34(13-9-19)27(36)37)38-21-10-14-33(15-11-21)20-4-2-18(3-5-20)28(29,30)31/h2-7,16,19,21H,8-15H2,1H3,(H,32,35)(H,36,37).

What are the key properties of 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid?

4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 545.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68737854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).