tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

C28H31ClF3N5O2Si — CID 150917951

About tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (PubChem CID 150917951) has the molecular formula C28H31ClF3N5O2Si and a molecular weight of 590.12 g/mol. Its IUPAC name is tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• PubChem CID: 150917951
• Molecular Formula: C28H31ClF3N5O2Si
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.19
• IUPAC Name: tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• SMILES: CC1(O[Si](C)(C)C(C)(C)C)CC(n2ncc(-c3onc(-c4ccccc4Cl)c3-c3ccncn3)c2C(F)(F)F)C1
• InChI: InChI=1S/C28H31ClF3N5O2Si/c1-26(2,3)40(5,6)39-27(4)13-17(14-27)37-25(28(30,31)32)19(15-35-37)24-22(21-11-12-33-16-34-21)23(36-38-24)18-9-7-8-10-20(18)29/h7-12,15-17H,13-14H2,1-6H3
• InChIKey: LDKHJAZNLKZTRM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (CID 150917951) is tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is CC1(O[Si](C)(C)C(C)(C)C)CC(n2ncc(-c3onc(-c4ccccc4Cl)c3-c3ccncn3)c2C(F)(F)F)C1.

What is the InChIKey of tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The InChIKey is LDKHJAZNLKZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N5O2Si/c1-26(2,3)40(5,6)39-27(4)13-17(14-27)37-25(28(30,31)32)19(15-35-37)24-22(21-11-12-33-16-34-21)23(36-38-24)18-9-7-8-10-20(18)29/h7-12,15-17H,13-14H2,1-6H3.

What are the key properties of tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane has a molecular weight of 590.12 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is sourced from PubChem (CID 150917951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).