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

C24H26F4N4O2 — CID 146577518

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

N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (PubChem CID 146577518) has the molecular formula C24H26F4N4O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-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-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
• PubChem CID: 146577518
• Molecular Formula: C24H26F4N4O2
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-ethyl-N-[(2S)-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)c1ccccc1C(=O)N(CC)[C@@H](C)COc1ncc(C(F)(F)F)cc1F
• InChI: InChI=1S/C24H26F4N4O2/c1-5-7-10-13-30-31(4)21-12-9-8-11-19(21)23(33)32(6-2)17(3)16-34-22-20(25)14-18(15-29-22)24(26,27)28/h8-9,11-15,17H,5-6,16H2,1-4H3/b30-13-/t17-/m0/s1
• InChIKey: IDYQCDOSWNAFPA-YOSYTPFGSA-N
• XLogP: 5.00
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	5.00
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-N-[(2S)-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-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (CID 146577518) is N-ethyl-N-[(2S)-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-N-[(2S)-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-N-[(2S)-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)c1ccccc1C(=O)N(CC)[C@@H](C)COc1ncc(C(F)(F)F)cc1F.

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

The InChIKey is IDYQCDOSWNAFPA-YOSYTPFGSA-N. The full InChI is InChI=1S/C24H26F4N4O2/c1-5-7-10-13-30-31(4)21-12-9-8-11-19(21)23(33)32(6-2)17(3)16-34-22-20(25)14-18(15-29-22)24(26,27)28/h8-9,11-15,17H,5-6,16H2,1-4H3/b30-13-/t17-/m0/s1.

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

N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide has a molecular weight of 478.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide is sourced from PubChem (CID 146577518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).