2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate

C109H121F18N19O16 — CID 159117854

About 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate

2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate (PubChem CID 159117854) has the molecular formula C109H121F18N19O16 and a molecular weight of 2295.25 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
• PubChem CID: 159117854
• Molecular Formula: C109H121F18N19O16
• Molecular Weight: 2295.25 g/mol
• Exact Mass: 2293.90
• IUPAC Name: 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
• SMILES: CN(CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ncc2n1CCOC2.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1cccnn1.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1cnc[nH]1.COC(=O)c1cc(C)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.COc1ccc2nnc(C(=O)N(C)CCOc3ccccc3C(C)(C)C)n2c1.Cc1cc(C(=O)O)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C21H26N4O3.2C18H17F6N3O3.C18H23N3O2.C17H15F6N3O3.C17H23N3O2/c1-21(2,3)16-8-6-7-9-17(16)28-13-12-24(4)20(26)19-23-22-18-11-10-15(27-5)14-25(18)19;1-26(16(28)15-25-9-13-10-29-4-3-27(13)15)2-5-30-14-7-11(17(19,20)21)6-12(8-14)18(22,23)24;1-10-6-14(15(28)29-3)26-16(25-10)27(2)4-5-30-13-8-11(17(19,20)21)7-12(9-13)18(22,23)24;1-18(2,3)14-8-5-6-10-16(14)23-13-12-21(4)17(22)15-9-7-11-19-20-15;1-9-5-13(14(27)28)25-15(24-9)26(2)3-4-29-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23;1-17(2,3)13-7-5-6-8-15(13)22-10-9-20(4)16(21)14-11-18-12-19-14/h6-11,14H,12-13H2,1-5H3;6-9H,2-5,10H2,1H3;6-9H,4-5H2,1-3H3;5-11H,12-13H2,1-4H3;5-8H,3-4H2,1-2H3,(H,27,28);5-8,11-12H,9-10H2,1-4H3,(H,18,19)
• InChIKey: KFHQLSXSJBABBE-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 379.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.25
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?

The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate (CID 159117854) is 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate.

What is the SMILES notation for 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?

The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate is CN(CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ncc2n1CCOC2.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1cccnn1.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1cnc[nH]1.COC(=O)c1cc(C)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.COc1ccc2nnc(C(=O)N(C)CCOc3ccccc3C(C)(C)C)n2c1.Cc1cc(C(=O)O)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?

The InChIKey is KFHQLSXSJBABBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.2C18H17F6N3O3.C18H23N3O2.C17H15F6N3O3.C17H23N3O2/c1-21(2,3)16-8-6-7-9-17(16)28-13-12-24(4)20(26)19-23-22-18-11-10-15(27-5)14-25(18)19;1-26(16(28)15-25-9-13-10-29-4-3-27(13)15)2-5-30-14-7-11(17(19,20)21)6-12(8-14)18(22,23)24;1-10-6-14(15(28)29-3)26-16(25-10)27(2)4-5-30-13-8-11(17(19,20)21)7-12(9-13)18(22,23)24;1-18(2,3)14-8-5-6-10-16(14)23-13-12-21(4)17(22)15-9-7-11-19-20-15;1-9-5-13(14(27)28)25-15(24-9)26(2)3-4-29-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23;1-17(2,3)13-7-5-6-8-15(13)22-10-9-20(4)16(21)14-11-18-12-19-14/h6-11,14H,12-13H2,1-5H3;6-9H,2-5,10H2,1H3;6-9H,4-5H2,1-3H3;5-11H,12-13H2,1-4H3;5-8H,3-4H2,1-2H3,(H,27,28);5-8,11-12H,9-10H2,1-4H3,(H,18,19).

What are the key properties of 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?

2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate has a molecular weight of 2295.25 g/mol, XLogP of 20.73, 33 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 159117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).