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

C27H29F3N4O4 — CID 91382708

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91382708) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91382708
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(O)c(C(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C27H29F3N4O4/c1-15-11-16(2)34-25(31-15)32-23(33-34)13-19-22(36)14-26(38-24(19)37,18-5-3-4-6-18)10-9-17-7-8-21(35)20(12-17)27(28,29)30/h7-8,11-12,18-19,35H,3-6,9-10,13-14H2,1-2H3
• InChIKey: YBUSRXDVZXIVPF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.70
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-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (CID 91382708) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(O)c(C(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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is YBUSRXDVZXIVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-15-11-16(2)34-25(31-15)32-23(33-34)13-19-22(36)14-26(38-24(19)37,18-5-3-4-6-18)10-9-17-7-8-21(35)20(12-17)27(28,29)30/h7-8,11-12,18-19,35H,3-6,9-10,13-14H2,1-2H3.

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 530.55 g/mol, XLogP of 4.70, 6 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-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91382708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).