3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione

C27H28ClF3N4O4 — CID 91569171

About 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91569171) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91569171
• Molecular Formula: C27H28ClF3N4O4
• Molecular Weight: 564.99 g/mol
• Exact Mass: 564.18
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(C(F)(F)F)cc1O
• InChI: InChI=1S/C27H28ClF3N4O4/c1-2-15-9-16(20(11-21(15)36)27(29,30)31)7-8-26(17-5-3-4-6-17)12-22(37)19(24(38)39-26)10-23-33-25-32-13-18(28)14-35(25)34-23/h9,11,13-14,17,19,36H,2-8,10,12H2,1H3
• InChIKey: FAJXCIHOUMLIOC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (CID 91569171) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione.

What is the SMILES notation for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

The canonical SMILES for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(C(F)(F)F)cc1O.

What is the InChIKey of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is FAJXCIHOUMLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4/c1-2-15-9-16(20(11-21(15)36)27(29,30)31)7-8-26(17-5-3-4-6-17)12-22(37)19(24(38)39-26)10-23-33-25-32-13-18(28)14-35(25)34-23/h9,11,13-14,17,19,36H,2-8,10,12H2,1H3.

What are the key properties of 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 564.99 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[5-ethyl-4-hydroxy-2-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91569171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).