N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

C28H23F3N4O4 — CID 123898637

About N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 123898637) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 123898637
• Molecular Formula: C28H23F3N4O4
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(C=Cc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C28H23F3N4O4/c29-28(30,31)23-14-20(24-5-4-19(16-33-24)27(37)35-8-10-38-11-9-35)12-21-13-22(39-26(21)23)17-34-25(36)6-3-18-2-1-7-32-15-18/h1-7,12-16H,8-11,17H2,(H,34,36)
• InChIKey: DHDSXLUVTRNIFQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 123898637) is N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)cc(C(F)(F)F)c2o1.

What is the InChIKey of N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is DHDSXLUVTRNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c29-28(30,31)23-14-20(24-5-4-19(16-33-24)27(37)35-8-10-38-11-9-35)12-21-13-22(39-26(21)23)17-34-25(36)6-3-18-2-1-7-32-15-18/h1-7,12-16H,8-11,17H2,(H,34,36).

What are the key properties of N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 536.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 123898637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).