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

C26H26ClF3N4O4 — CID 91181240

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91181240) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)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-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91181240
• Molecular Formula: C26H26ClF3N4O4
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.16
• IUPAC Name: 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: O=C1CC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)OC(=O)C1Cc1nc2ncc(Cl)cn2n1
• InChI: InChI=1S/C26H26ClF3N4O4/c27-18-13-31-24-32-22(33-34(24)14-18)10-19-21(36)12-25(38-23(19)37,17-3-1-2-4-17)8-7-15-5-6-20(35)16(9-15)11-26(28,29)30/h5-6,9,13-14,17,19,35H,1-4,7-8,10-12H2
• InChIKey: IBFWUTPKFHQEJR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	4.82
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-[4-hydroxy-3-(2,2,2-trifluoroethyl)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-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (CID 91181240) is 3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)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-[4-hydroxy-3-(2,2,2-trifluoroethyl)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-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is O=C1CC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)OC(=O)C1Cc1nc2ncc(Cl)cn2n1.

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

The InChIKey is IBFWUTPKFHQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c27-18-13-31-24-32-22(33-34(24)14-18)10-19-21(36)12-25(38-23(19)37,17-3-1-2-4-17)8-7-15-5-6-20(35)16(9-15)11-26(28,29)30/h5-6,9,13-14,17,19,35H,1-4,7-8,10-12H2.

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

3-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 550.97 g/mol, XLogP of 4.82, 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-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91181240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).