2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid

C₃₂H₃₁F₅N₂O₆ — CID 118872693

About 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118872693) has the molecular formula C₃₂H₃₁F₅N₂O₆ and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 118872693
• Molecular Formula: C₃₂H₃₁F₅N₂O₆
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.21
• IUPAC Name: 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CN(Cc1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)CC1CCNCC1
• InChI: InChI=1S/C30H30F2N2O4.C2HF3O2/c31-27-15-26(30-25(29(27)32)10-13-37-30)23-4-6-24(7-5-23)38-19-22-3-1-2-21(14-22)17-34(18-28(35)36)16-20-8-11-33-12-9-20;3-2(4,5)1(6)7/h1-7,10,13-15,20,33H,8-9,11-12,16-19H2,(H,35,36);(H,6,7)
• InChIKey: BYRUFODQJRFMJB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid (CID 118872693) is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN(Cc1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)CC1CCNCC1.

What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BYRUFODQJRFMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O4.C2HF3O2/c31-27-15-26(30-25(29(27)32)10-13-37-30)23-4-6-24(7-5-23)38-19-22-3-1-2-21(14-22)17-34(18-28(35)36)16-20-8-11-33-12-9-20;3-2(4,5)1(6)7/h1-7,10,13-15,20,33H,8-9,11-12,16-19H2,(H,35,36);(H,6,7).

What are the key properties of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.60 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118872693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872693 — identifiers, structure, computed properties (public domain)

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