ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate

C21H18Cl2F9N3O4 — CID 139934385

About ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate

ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934385) has the molecular formula C21H18Cl2F9N3O4 and a molecular weight of 618.28 g/mol. Its IUPAC name is ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• PubChem CID: 139934385
• Molecular Formula: C21H18Cl2F9N3O4
• Molecular Weight: 618.28 g/mol
• Exact Mass: 617.05
• IUPAC Name: ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
• SMILES: CCOC(=O)C(OC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl)c1nc(C(F)(F)F)c(Cl)c(=O)n1C(C)C
• InChI: InChI=1S/C21H18Cl2F9N3O4/c1-5-39-17(37)16(38-4)35(11-7-9(19(24,25)26)6-10(12(11)22)20(27,28)29)18-33-14(21(30,31)32)13(23)15(36)34(18)8(2)3/h6-8,16H,5H2,1-4H3
• InChIKey: POFQJMISSAAXCQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.28
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

The IUPAC name of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (CID 139934385) is ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.

What is the SMILES notation for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

The canonical SMILES for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is CCOC(=O)C(OC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl)c1nc(C(F)(F)F)c(Cl)c(=O)n1C(C)C.

What is the InChIKey of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

The InChIKey is POFQJMISSAAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F9N3O4/c1-5-39-17(37)16(38-4)35(11-7-9(19(24,25)26)6-10(12(11)22)20(27,28)29)18-33-14(21(30,31)32)13(23)15(36)34(18)8(2)3/h6-8,16H,5H2,1-4H3.

What are the key properties of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?

ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 618.28 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is sourced from PubChem (CID 139934385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).