ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

C52H42ClF20N15O7 — CID 145223648

About ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (PubChem CID 145223648) has the molecular formula C52H42ClF20N15O7 and a molecular weight of 1404.42 g/mol. Its IUPAC name is ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• PubChem CID: 145223648
• Molecular Formula: C52H42ClF20N15O7
• Molecular Weight: 1404.42 g/mol
• Exact Mass: 1403.28
• IUPAC Name: ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• SMILES: CC.CC.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1Cl.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1F.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F
• InChI: InChI=1S/C16H10ClF6N5O2.C16H10F7N5O3.C16H10F7N5O2.2C2H6/c1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)31-16(21,22)23)27-11-5-10(15(18,19)20)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;2*1-2/h2-6,12,27H,1H3;2-6,12,27H,1H3;2-6,12,27H,1H3;2*1-2H3
• InChIKey: HVUYCVILPMGJGU-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 253.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.42
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The IUPAC name of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (CID 145223648) is ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

What is the SMILES notation for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The canonical SMILES for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is CC.CC.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1Cl.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1F.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F.

What is the InChIKey of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The InChIKey is HVUYCVILPMGJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N5O2.C16H10F7N5O3.C16H10F7N5O2.2C2H6/c1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)31-16(21,22)23)27-11-5-10(15(18,19)20)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;2*1-2/h2-6,12,27H,1H3;2-6,12,27H,1H3;2-6,12,27H,1H3;2*1-2H3.

What are the key properties of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate has a molecular weight of 1404.42 g/mol, XLogP of 13.33, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 145223648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).