6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide

C27H30F3N3O5 — CID 176519784

About 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide

6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide (PubChem CID 176519784) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide
• PubChem CID: 176519784
• Molecular Formula: C27H30F3N3O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide
• SMILES: CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCC2=C(OC)C=C(C)NC2=C=O)c1C)C1CCOCC1
• InChI: InChI=1S/C27H30F3N3O5/c1-5-33(17-6-8-37-9-7-17)21-12-23-18(11-24(38-23)27(28,29)30)25(16(21)3)26(35)31-13-19-20(14-34)32-15(2)10-22(19)36-4/h10-12,17,32H,5-9,13H2,1-4H3,(H,31,35)
• InChIKey: RLDNITDSUCKPQM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The IUPAC name of 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide (CID 176519784) is 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide.

What is the SMILES notation for 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The canonical SMILES for 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide is CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCC2=C(OC)C=C(C)NC2=C=O)c1C)C1CCOCC1.

What is the InChIKey of 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide?

The InChIKey is RLDNITDSUCKPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-5-33(17-6-8-37-9-7-17)21-12-23-18(11-24(38-23)27(28,29)30)25(16(21)3)26(35)31-13-19-20(14-34)32-15(2)10-22(19)36-4/h10-12,17,32H,5-9,13H2,1-4H3,(H,31,35).

What are the key properties of 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide?

6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide is sourced from PubChem (CID 176519784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).