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

C26H28ClFN4O3 — CID 91020170

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

6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91020170) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 91020170
• Molecular Formula: C26H28ClFN4O3
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.18
• IUPAC Name: 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(F)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C26H28ClFN4O3/c1-15-11-16(2)32-25(29-15)30-23(31-32)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(28)20(27)12-17/h7-8,11-12,18-19H,3-6,9-10,13-14H2,1-2H3
• InChIKey: OHDSHWKHNPBWLJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 86.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91020170) is 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(F)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1.

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

The InChIKey is OHDSHWKHNPBWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-15-11-16(2)32-25(29-15)30-23(31-32)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(28)20(27)12-17/h7-8,11-12,18-19H,3-6,9-10,13-14H2,1-2H3.

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

6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 498.99 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-fluorophenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91020170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).