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

C27H29F3N4O4 — CID 91138416

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

6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91138416) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 91138416
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C27H29F3N4O4/c1-16-14-31-25-32-23(33-34(25)15-16)11-20-22(36)13-26(38-24(20)37,19-4-2-3-5-19)9-8-17-6-7-21(35)18(10-17)12-27(28,29)30/h6-7,10,14-15,19-20,35H,2-5,8-9,11-13H2,1H3
• InChIKey: ROBPGXAGTLXOBX-UHFFFAOYSA-N
• XLogP: 4.48
• 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	530.55
LogP ≤ 5	4.48
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-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91138416) is 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

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

The canonical SMILES for 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1.

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

The InChIKey is ROBPGXAGTLXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-16-14-31-25-32-23(33-34(25)15-16)11-20-22(36)13-26(38-24(20)37,19-4-2-3-5-19)9-8-17-6-7-21(35)18(10-17)12-27(28,29)30/h6-7,10,14-15,19-20,35H,2-5,8-9,11-13H2,1H3.

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

6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 530.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91138416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).