2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate

C₁₇H₁₈F₆N₂O₄ — CID 169111321

About 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate (PubChem CID 169111321) has the molecular formula C₁₇H₁₈F₆N₂O₄ and a molecular weight of 428.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
• PubChem CID: 169111321
• Molecular Formula: C₁₇H₁₈F₆N₂O₄
• Molecular Weight: 428.33 g/mol
• Exact Mass: 428.12
• IUPAC Name: 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
• SMILES: COC[C@@H](C1CC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C17H18F6N2O4/c1-28-8-13(10-2-3-10)25(14(26)15(27)29-9-16(18,19)20)7-12-5-4-11(6-24-12)17(21,22)23/h4-6,10,13H,2-3,7-9H2,1H3/t13-/m0/s1
• InChIKey: SLOUXXRBMSVKOX-ZDUSSCGKSA-N
• XLogP: 2.96
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.33
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?

The IUPAC name of 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate (CID 169111321) is 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate is COC[C@@H](C1CC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)C(=O)OCC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?

The InChIKey is SLOUXXRBMSVKOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18F6N2O4/c1-28-8-13(10-2-3-10)25(14(26)15(27)29-9-16(18,19)20)7-12-5-4-11(6-24-12)17(21,22)23/h4-6,10,13H,2-3,7-9H2,1H3/t13-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate?

2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate has a molecular weight of 428.33 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-[[(1R)-1-cyclopropyl-2-methoxyethyl]-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 169111321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169111321 — identifiers, structure, computed properties (public domain)

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