N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide

C24H24F6N4O2 — CID 145383276

About N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide

N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (PubChem CID 145383276) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide.

Molecular Properties

• Compound Name: N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
• PubChem CID: 145383276
• Molecular Formula: C24H24F6N4O2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
• SMILES: CCC#C/C=N\N(C)c1c(C(=O)N(CC)C(C)COc2ncc(C(F)(F)F)cc2F)ccc(F)c1F
• InChI: InChI=1S/C24H24F6N4O2/c1-5-7-8-11-32-33(4)21-17(9-10-18(25)20(21)27)23(35)34(6-2)15(3)14-36-22-19(26)12-16(13-31-22)24(28,29)30/h9-13,15H,5-6,14H2,1-4H3/b32-11-
• InChIKey: ZPBZAXUDTJEWNE-MDVINBTASA-N
• XLogP: 5.28
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?

The IUPAC name of N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (CID 145383276) is N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide.

What is the SMILES notation for N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?

The canonical SMILES for N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide is CCC#C/C=N\N(C)c1c(C(=O)N(CC)C(C)COc2ncc(C(F)(F)F)cc2F)ccc(F)c1F.

What is the InChIKey of N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?

The InChIKey is ZPBZAXUDTJEWNE-MDVINBTASA-N. The full InChI is InChI=1S/C24H24F6N4O2/c1-5-7-8-11-32-33(4)21-17(9-10-18(25)20(21)27)23(35)34(6-2)15(3)14-36-22-19(26)12-16(13-31-22)24(28,29)30/h9-13,15H,5-6,14H2,1-4H3/b32-11-.

What are the key properties of N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?

N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide has a molecular weight of 514.47 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide is sourced from PubChem (CID 145383276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).