3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide

C75H56F6N12O8 — CID 123844898

About 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide

3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide (PubChem CID 123844898) has the molecular formula C75H56F6N12O8 and a molecular weight of 1367.34 g/mol. Its IUPAC name is 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide
• PubChem CID: 123844898
• Molecular Formula: C75H56F6N12O8
• Molecular Weight: 1367.34 g/mol
• Exact Mass: 1366.42
• IUPAC Name: 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide
• SMILES: C#Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1
• InChI: InChI=1S/C20H12F3N3O2.C19H14F3N3O2.2C18H15N3O2/c1-2-13-5-3-6-14(11-13)19(27)26-17-7-4-8-18(25-17)28-15-9-10-16(24-12-15)20(21,22)23;1-12-4-2-5-13(10-12)18(26)25-16-6-3-7-17(24-16)27-14-8-9-15(23-11-14)19(20,21)22;2*1-13-5-2-6-14(11-13)18(22)21-16-8-3-9-17(20-16)23-15-7-4-10-19-12-15/h1,3-12H,(H,25,26,27);2-11H,1H3,(H,24,25,26);2*2-12H,1H3,(H,20,21,22)
• InChIKey: IWILUWZFKPMFTF-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 256.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.34
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide?

The IUPAC name of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide (CID 123844898) is 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide?

The canonical SMILES for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide is C#Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1.

What is the InChIKey of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide?

The InChIKey is IWILUWZFKPMFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2.C19H14F3N3O2.2C18H15N3O2/c1-2-13-5-3-6-14(11-13)19(27)26-17-7-4-8-18(25-17)28-15-9-10-16(24-12-15)20(21,22)23;1-12-4-2-5-13(10-12)18(26)25-16-6-3-7-17(24-16)27-14-8-9-15(23-11-14)19(20,21)22;2*1-13-5-2-6-14(11-13)18(22)21-16-8-3-9-17(20-16)23-15-7-4-10-19-12-15/h1,3-12H,(H,25,26,27);2-11H,1H3,(H,24,25,26);2*2-12H,1H3,(H,20,21,22).

What are the key properties of 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide?

3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide has a molecular weight of 1367.34 g/mol, XLogP of 17.03, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 123844898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).