(2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

C29H27F3N4O4 — CID 89350290

About (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

(2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (PubChem CID 89350290) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
• PubChem CID: 89350290
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
• SMILES: CCc1c(CN2CC(C(=O)OC(=O)C(F)(F)F)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
• InChI: InChI=1S/C29H27F3N4O4/c1-4-23-19(14-36-15-22(16-36)27(37)40-28(38)29(30,31)32)6-5-7-24(23)21-12-34-26(35-13-21)18-8-9-25(39-17(2)3)20(10-18)11-33/h5-10,12-13,17,22H,4,14-16H2,1-3H3
• InChIKey: HFFWSLHVGKYXIG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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 (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (CID 89350290) is (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is CCc1c(CN2CC(C(=O)OC(=O)C(F)(F)F)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?

The InChIKey is HFFWSLHVGKYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-4-23-19(14-36-15-22(16-36)27(37)40-28(38)29(30,31)32)6-5-7-24(23)21-12-34-26(35-13-21)18-8-9-25(39-17(2)3)20(10-18)11-33/h5-10,12-13,17,22H,4,14-16H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?

(2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 89350290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).