N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

C21H19F3N8O4 — CID 168984031

About N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide

N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 168984031) has the molecular formula C21H19F3N8O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 168984031
• Molecular Formula: C21H19F3N8O4
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: N#CCNC(=O)CN1C(=O)/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(CCO)C1=O
• InChI: InChI=1S/C21H19F3N8O4/c22-21(23,24)16-8-13(7-14(28-16)12-1-2-12)18-27-11-30(29-18)9-15-19(35)32(10-17(34)26-4-3-25)20(36)31(15)5-6-33/h7-9,11-12,33H,1-2,4-6,10H2,(H,26,34)/b15-9-
• InChIKey: CTINHENXBIBKCB-DHDCSXOGSA-N
• XLogP: 0.93
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 168984031) is N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide is N#CCNC(=O)CN1C(=O)/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(CCO)C1=O.

What is the InChIKey of N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is CTINHENXBIBKCB-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H19F3N8O4/c22-21(23,24)16-8-13(7-14(28-16)12-1-2-12)18-27-11-30(29-18)9-15-19(35)32(10-17(34)26-4-3-25)20(36)31(15)5-6-33/h7-9,11-12,33H,1-2,4-6,10H2,(H,26,34)/b15-9-.

What are the key properties of N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 504.43 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[(4Z)-4-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 168984031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).