[2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate

C27H27ClF3N3O4 — CID 87384699

About [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate

[2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87384699) has the molecular formula C27H27ClF3N3O4 and a molecular weight of 549.98 g/mol. Its IUPAC name is [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87384699
• Molecular Formula: C27H27ClF3N3O4
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.16
• IUPAC Name: [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(CN(C)CC(=O)OC(=O)C(F)(F)F)cccc1-c1cnc(-c2ccc(OC(C)C)c(Cl)c2)nc1
• InChI: InChI=1S/C27H27ClF3N3O4/c1-5-20-18(14-34(4)15-24(35)38-26(36)27(29,30)31)7-6-8-21(20)19-12-32-25(33-13-19)17-9-10-23(22(28)11-17)37-16(2)3/h6-13,16H,5,14-15H2,1-4H3
• InChIKey: YNDRKLIRDUTHAM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.88
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 [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate (CID 87384699) is [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate is CCc1c(CN(C)CC(=O)OC(=O)C(F)(F)F)cccc1-c1cnc(-c2ccc(OC(C)C)c(Cl)c2)nc1.

What is the InChIKey of [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is YNDRKLIRDUTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4/c1-5-20-18(14-34(4)15-24(35)38-26(36)27(29,30)31)7-6-8-21(20)19-12-32-25(33-13-19)17-9-10-23(22(28)11-17)37-16(2)3/h6-13,16H,5,14-15H2,1-4H3.

What are the key properties of [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate?

[2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 549.98 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).