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

C31H37F3N4O5 — CID 91418970

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91418970) has the molecular formula C31H37F3N4O5 and a molecular weight of 602.65 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-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91418970
• Molecular Formula: C31H37F3N4O5
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.27
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: CCCOc1cc(O)c(CC(F)(F)F)cc1CCC1(C2CCCC2)CC(=O)C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1
• InChI: InChI=1S/C31H37F3N4O5/c1-4-11-42-26-15-24(39)21(16-31(32,33)34)13-20(26)9-10-30(22-7-5-6-8-22)17-25(40)23(28(41)43-30)14-27-36-29-35-18(2)12-19(3)38(29)37-27/h12-13,15,22-23,39H,4-11,14,16-17H2,1-3H3
• InChIKey: XVVAUHWYFUSLJA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione (CID 91418970) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is CCCOc1cc(O)c(CC(F)(F)F)cc1CCC1(C2CCCC2)CC(=O)C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1.

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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione?

The InChIKey is XVVAUHWYFUSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O5/c1-4-11-42-26-15-24(39)21(16-31(32,33)34)13-20(26)9-10-30(22-7-5-6-8-22)17-25(40)23(28(41)43-30)14-27-36-29-35-18(2)12-19(3)38(29)37-27/h12-13,15,22-23,39H,4-11,14,16-17H2,1-3H3.

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-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 602.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91418970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).