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

C52H54F9N15O7 — CID 145223640

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

ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (PubChem CID 145223640) has the molecular formula C52H54F9N15O7 and a molecular weight of 1172.08 g/mol. Its IUPAC name is ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• PubChem CID: 145223640
• Molecular Formula: C52H54F9N15O7
• Molecular Weight: 1172.08 g/mol
• Exact Mass: 1171.42
• IUPAC Name: ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)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)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc(C(F)F)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C16H12F5N5O2.C16H15F2N5O3.C16H15F2N5O2.2C2H6/c1-28-14(27)12(8-2-4-9(5-3-8)13(17)18)25-11-6-10(16(19,20)21)24-15-22-7-23-26(11)15;1-9-7-12(23-16(21-9)19-8-20-23)22-13(14(24)25-2)10-3-5-11(6-4-10)26-15(17)18;1-9-7-12(23-16(21-9)19-8-20-23)22-13(15(24)25-2)10-3-5-11(6-4-10)14(17)18;2*1-2/h2-7,12-13,25H,1H3;3-8,13,15,22H,1-2H3;3-8,13-14,22H,1-2H3;2*1-2H3
• InChIKey: HGCXSKHYJRWEJT-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 253.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.08
LogP ≤ 5	10.52
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-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The IUPAC name of ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (CID 145223640) is ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)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-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The canonical SMILES for ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)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)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc(C(F)F)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc(OC(F)F)cc1.

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

The InChIKey is HGCXSKHYJRWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5O2.C16H15F2N5O3.C16H15F2N5O2.2C2H6/c1-28-14(27)12(8-2-4-9(5-3-8)13(17)18)25-11-6-10(16(19,20)21)24-15-22-7-23-26(11)15;1-9-7-12(23-16(21-9)19-8-20-23)22-13(14(24)25-2)10-3-5-11(6-4-10)26-15(17)18;1-9-7-12(23-16(21-9)19-8-20-23)22-13(15(24)25-2)10-3-5-11(6-4-10)14(17)18;2*1-2/h2-7,12-13,25H,1H3;3-8,13,15,22H,1-2H3;3-8,13-14,22H,1-2H3;2*1-2H3.

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

ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate has a molecular weight of 1172.08 g/mol, XLogP of 10.52, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(difluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 145223640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).