1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate

C134H155ClF18N26O17 — CID 159170500

IUPAC1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
SMILESCC(=O)c1cc(C)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CN(CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nnc2n1CCOC2.CN(CCOc1ccc(Cl)cc1C(C)(C)C)C(=O)c1cn2ncccc2n1.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1nnc2n1CCCC2.CN1Cc2[nH]nc(C(=O)N(C)CCOc3ccccc3C(C)(C)C)c2C1.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
InChIInChI=1S/C21H26N4O3.C20H23ClN4O2.2C20H28N4O2.C18H17F6N3O3.C18H17F6N3O2.C17H16F6N4O3/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;1-20(2,3)15-12-14(21)7-8-17(15)27-11-10-24(4)19(26)16-13-25-18(23-16)6-5-9-22-25;1-20(2,3)15-8-6-7-9-17(15)26-11-10-24(5)19(25)18-14-12-23(4)13-16(14)21-22-18;1-20(2,3)15-9-5-6-10-16(15)26-14-13-23(4)19(25)18-22-21-17-11-7-8-12-24(17)18;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;1-10-6-15(11(2)28)26-16(25-10)27(3)4-5-29-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24;1-26(15(28)14-25-24-13-9-29-4-3-27(13)14)2-5-30-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h6-11,14H,12-13H2,1-5H3;5-9,12-13H,10-11H2,1-4H3;6-9H,10-13H2,1-5H3,(H,21,22);5-6,9-10H,7-8,11-14H2,1-4H3;6-9H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3;6-8H,2-5,9H2,1H3
InChIKeyKLPYDEGXZOTYRJ-UHFFFAOYSA-N
MW2779.30 g/mol
LogP24.55
Rot. Bonds38

About 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate

1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate (PubChem CID 159170500) has the molecular formula C134H155ClF18N26O17 and a molecular weight of 2779.30 g/mol. Its IUPAC name is 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
PubChem CID159170500
Molecular FormulaC134H155ClF18N26O17
Molecular Weight2779.30 g/mol
Exact Mass2777.15
IUPAC Name1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
SMILESCC(=O)c1cc(C)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CN(CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nnc2n1CCOC2.CN(CCOc1ccc(Cl)cc1C(C)(C)C)C(=O)c1cn2ncccc2n1.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1nnc2n1CCCC2.CN1Cc2[nH]nc(C(=O)N(C)CCOc3ccccc3C(C)(C)C)c2C1.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
InChIInChI=1S/C21H26N4O3.C20H23ClN4O2.2C20H28N4O2.C18H17F6N3O3.C18H17F6N3O2.C17H16F6N4O3/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;1-20(2,3)15-12-14(21)7-8-17(15)27-11-10-24(4)19(26)16-13-25-18(23-16)6-5-9-22-25;1-20(2,3)15-8-6-7-9-17(15)26-11-10-24(5)19(25)18-14-12-23(4)13-16(14)21-22-18;1-20(2,3)15-9-5-6-10-16(15)26-14-13-23(4)19(25)18-22-21-17-11-7-8-12-24(17)18;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;1-10-6-15(11(2)28)26-16(25-10)27(3)4-5-29-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24;1-26(15(28)14-25-24-13-9-29-4-3-27(13)14)2-5-30-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h6-11,14H,12-13H2,1-5H3;5-9,12-13H,10-11H2,1-4H3;6-9H,10-13H2,1-5H3,(H,21,22);5-6,9-10H,7-8,11-14H2,1-4H3;6-9H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3;6-8H,2-5,9H2,1H3
InChIKeyKLPYDEGXZOTYRJ-UHFFFAOYSA-N
XLogP24.55
TPSA439.75 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002779.30
LogP ≤ 524.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Analyze 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate with MolForge

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Related Compounds

CID 157492854
CID 157492854
1-[1-[4-[[3-Chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;1-[1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 158059669
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
CID 160506170
CID 160506170
CID 160911506
CID 160911506
CID 160978423
CID 160978423
CID 161750943
CID 161750943
CID 162061359
CID 162061359
1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzamide;1-[1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[4-imidazo[1,2-a]pyridin-3-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-pyridin-3-yloxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163983761
N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butyl-4-fluorophenoxy)ethyl]-2-[2-(1-hydroxyethenyl)phenyl]-N-methylacetamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,1-dimethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-1H-indazole-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide
CID 157110705
CID 157128784
CID 157128784
5-chloro-3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridine;N-cyclopropyl-3-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide;3-(3-fluorophenyl)-1,4-dihydropyrazolo[4,3-b]pyridin-5-one;[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl] acetate;[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-6-yl] acetate;[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-6-yl] acetate;1-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]ethanone
CID 157293817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate (CID 159170500) is 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate is CC(=O)c1cc(C)nc(N(C)CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.CN(CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nnc2n1CCOC2.CN(CCOc1ccc(Cl)cc1C(C)(C)C)C(=O)c1cn2ncccc2n1.CN(CCOc1ccccc1C(C)(C)C)C(=O)c1nnc2n1CCCC2.CN1Cc2[nH]nc(C(=O)N(C)CCOc3ccccc3C(C)(C)C)c2C1.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.
What is the InChIKey of 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?
The InChIKey is KLPYDEGXZOTYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C20H23ClN4O2.2C20H28N4O2.C18H17F6N3O3.C18H17F6N3O2.C17H16F6N4O3/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;1-20(2,3)15-12-14(21)7-8-17(15)27-11-10-24(4)19(26)16-13-25-18(23-16)6-5-9-22-25;1-20(2,3)15-8-6-7-9-17(15)26-11-10-24(5)19(25)18-14-12-23(4)13-16(14)21-22-18;1-20(2,3)15-9-5-6-10-16(15)26-14-13-23(4)19(25)18-22-21-17-11-7-8-12-24(17)18;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;1-10-6-15(11(2)28)26-16(25-10)27(3)4-5-29-14-8-12(17(19,20)21)7-13(9-14)18(22,23)24;1-26(15(28)14-25-24-13-9-29-4-3-27(13)14)2-5-30-12-7-10(16(18,19)20)6-11(8-12)17(21,22)23/h6-11,14H,12-13H2,1-5H3;5-9,12-13H,10-11H2,1-4H3;6-9H,10-13H2,1-5H3,(H,21,22);5-6,9-10H,7-8,11-14H2,1-4H3;6-9H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3;6-8H,2-5,9H2,1H3.
What are the key properties of 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate?
1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate has a molecular weight of 2779.30 g/mol, XLogP of 24.55, 38 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidin-4-yl]ethanone;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-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-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 159170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).