(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione

C22H19F3N8O3 — CID 168984024

About (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione

(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione (PubChem CID 168984024) has the molecular formula C22H19F3N8O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione
• PubChem CID: 168984024
• Molecular Formula: C22H19F3N8O3
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.15
• IUPAC Name: (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione
• SMILES: O=C1/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(CCO)C(=O)N1Cc1cncnc1
• InChI: InChI=1S/C22H19F3N8O3/c23-22(24,25)18-6-15(5-16(29-18)14-1-2-14)19-28-12-31(30-19)10-17-20(35)33(21(36)32(17)3-4-34)9-13-7-26-11-27-8-13/h5-8,10-12,14,34H,1-4,9H2/b17-10-
• InChIKey: ZIMHMBVVKXZZIC-YVLHZVERSA-N
• XLogP: 2.28
• TPSA: 130.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione (CID 168984024) is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione is O=C1/C(=C/n2cnc(-c3cc(C4CC4)nc(C(F)(F)F)c3)n2)N(CCO)C(=O)N1Cc1cncnc1.

What is the InChIKey of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?

The InChIKey is ZIMHMBVVKXZZIC-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19F3N8O3/c23-22(24,25)18-6-15(5-16(29-18)14-1-2-14)19-28-12-31(30-19)10-17-20(35)33(21(36)32(17)3-4-34)9-13-7-26-11-27-8-13/h5-8,10-12,14,34H,1-4,9H2/b17-10-.

What are the key properties of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione?

(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 500.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-(2-hydroxyethyl)-3-(pyrimidin-5-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 168984024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).