4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine

C₁₆₆H₂₄₈BrF₁₅N₂₆O₁₉ — CID 161039990

About 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine

4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine (PubChem CID 161039990) has the molecular formula C₁₆₆H₂₄₈BrF₁₅N₂₆O₁₉ and a molecular weight of 3276.85 g/mol. Its IUPAC name is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine
• PubChem CID: 161039990
• Molecular Formula: C₁₆₆H₂₄₈BrF₁₅N₂₆O₁₉
• Molecular Weight: 3276.85 g/mol
• Exact Mass: 3273.82
• IUPAC Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine
• SMILES: C.CC(C)(C)OC(=O)N1CCC(C=O)(COCc2ccccc2)CC1.CCC1(CCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(CO)CCN(C(=O)OC(C)(C)C)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.NCC(F)(F)F.OCC1(CCCC(F)(F)F)CCCCC1.[C-]#[N+]C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/2C30H40F3N7O2.C20H23BrN6O.C19H26N2O3.C19H27NO4.C16H28F3NO2.C14H27NO3.C11H19F3O.C4H10O.C2H4F3N.CH4/c2*1-37-17-10-24(11-18-37)38(2)27(42)22-6-8-23(9-7-22)34-28-35-26-25(5-3-16-40(26)36-28)39-19-14-29(21-41,15-20-39)12-4-13-30(31,32)33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-18(2,3)24-17(22)21-12-10-19(20-4,11-13-21)15-23-14-16-8-6-5-7-9-16;1-18(2,3)24-17(22)20-11-9-19(14-21,10-12-20)15-23-13-16-7-5-4-6-8-16;1-5-15(7-6-8-16(17,18)19)9-11-20(12-10-15)13(21)22-14(2,3)4;1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4;12-11(13,14)8-4-7-10(9-15)5-2-1-3-6-10;1-3-5-4-2;3-2(4,5)1-6;/h2*3,5-9,16,24,41H,4,10-15,17-21H2,1-2H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-9H,10-15H2,1-3H3;4-8,14H,9-13,15H2,1-3H3;5-12H2,1-4H3;16H,5-11H2,1-4H3;15H,1-9H2;3-4H2,1-2H3;1,6H2;1H4
• InChIKey: UATGEZSXOBTNEK-UHFFFAOYSA-N
• XLogP: 34.40
• TPSA: 478.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3276.85
LogP ≤ 5	34.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine?

The IUPAC name of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine (CID 161039990) is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine.

What is the SMILES notation for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine?

The canonical SMILES for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine is C.CC(C)(C)OC(=O)N1CCC(C=O)(COCc2ccccc2)CC1.CCC1(CCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.CCCC1(CO)CCN(C(=O)OC(C)(C)C)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.NCC(F)(F)F.OCC1(CCCC(F)(F)F)CCCCC1.[C-]#[N+]C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine?

The InChIKey is UATGEZSXOBTNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H40F3N7O2.C20H23BrN6O.C19H26N2O3.C19H27NO4.C16H28F3NO2.C14H27NO3.C11H19F3O.C4H10O.C2H4F3N.CH4/c2*1-37-17-10-24(11-18-37)38(2)27(42)22-6-8-23(9-7-22)34-28-35-26-25(5-3-16-40(26)36-28)39-19-14-29(21-41,15-20-39)12-4-13-30(31,32)33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-18(2,3)24-17(22)21-12-10-19(20-4,11-13-21)15-23-14-16-8-6-5-7-9-16;1-18(2,3)24-17(22)20-11-9-19(14-21,10-12-20)15-23-13-16-7-5-4-6-8-16;1-5-15(7-6-8-16(17,18)19)9-11-20(12-10-15)13(21)22-14(2,3)4;1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4;12-11(13,14)8-4-7-10(9-15)5-2-1-3-6-10;1-3-5-4-2;3-2(4,5)1-6;/h2*3,5-9,16,24,41H,4,10-15,17-21H2,1-2H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-9H,10-15H2,1-3H3;4-8,14H,9-13,15H2,1-3H3;5-12H2,1-4H3;16H,5-11H2,1-4H3;15H,1-9H2;3-4H2,1-2H3;1,6H2;1H4.

What are the key properties of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine?

4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine has a molecular weight of 3276.85 g/mol, XLogP of 34.40, 44 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-formyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-propylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethoxyethane;bis(4-[[8-[4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);methane;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol;2,2,2-trifluoroethanamine is sourced from PubChem (CID 161039990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161039990 — identifiers, structure, computed properties (public domain)

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