6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione

C29H33F3N4O4 — CID 91551668

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91551668) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91551668
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4cc(C)c(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C29H33F3N4O4/c1-16-10-19(12-20(25(16)38)14-29(30,31)32)8-9-28(21-6-4-5-7-21)15-23(37)22(26(39)40-28)13-24-34-27-33-17(2)11-18(3)36(27)35-24/h10-12,21-22,38H,4-9,13-15H2,1-3H3
• InChIKey: GPCXAJCGSSPMMD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.10
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 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (CID 91551668) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4cc(C)c(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is GPCXAJCGSSPMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-16-10-19(12-20(25(16)38)14-29(30,31)32)8-9-28(21-6-4-5-7-21)15-23(37)22(26(39)40-28)13-24-34-27-33-17(2)11-18(3)36(27)35-24/h10-12,21-22,38H,4-9,13-15H2,1-3H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 558.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91551668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).