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

C28H31F3N4O4 — CID 90767426

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-methoxy-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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 90767426) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 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-methoxy-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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 90767426
• Molecular Formula: C28H31F3N4O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N4O4/c1-16-12-17(2)35-26(32-16)33-24(34-35)14-20-22(36)15-27(39-25(20)37,19-6-4-5-7-19)11-10-18-8-9-23(38-3)21(13-18)28(29,30)31/h8-9,12-13,19-20H,4-7,10-11,14-15H2,1-3H3
• InChIKey: INQAHMOULCRLPS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
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-methoxy-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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione (CID 90767426) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-methoxy-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-methoxy-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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C(F)(F)F.

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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is INQAHMOULCRLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-16-12-17(2)35-26(32-16)33-24(34-35)14-20-22(36)15-27(39-25(20)37,19-6-4-5-7-19)11-10-18-8-9-23(38-3)21(13-18)28(29,30)31/h8-9,12-13,19-20H,4-7,10-11,14-15H2,1-3H3.

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-methoxy-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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 544.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 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-methoxy-3-(trifluoromethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 90767426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).