2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C23H19F3N2O4 — CID 126599009

About 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 126599009) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 126599009
• Molecular Formula: C23H19F3N2O4
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.13
• IUPAC Name: 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1COc2cc(-c3ccc(NCc4cccc(OC(F)(F)F)c4)nc3)ccc21
• InChI: InChI=1S/C23H19F3N2O4/c24-23(25,26)32-18-3-1-2-14(8-18)11-27-21-7-5-16(12-28-21)15-4-6-19-17(10-22(29)30)13-31-20(19)9-15/h1-9,12,17H,10-11,13H2,(H,27,28)(H,29,30)/t17-/m0/s1
• InChIKey: DQCNXFQZYYDEAD-KRWDZBQOSA-N
• XLogP: 5.21
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 126599009) is 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@H]1COc2cc(-c3ccc(NCc4cccc(OC(F)(F)F)c4)nc3)ccc21.

What is the InChIKey of 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is DQCNXFQZYYDEAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c24-23(25,26)32-18-3-1-2-14(8-18)11-27-21-7-5-16(12-28-21)15-4-6-19-17(10-22(29)30)13-31-20(19)9-15/h1-9,12,17H,10-11,13H2,(H,27,28)(H,29,30)/t17-/m0/s1.

What are the key properties of 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 444.41 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 126599009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).