tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C89H126F6N14O19 — CID 159371035

About tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 159371035) has the molecular formula C89H126F6N14O19 and a molecular weight of 1810.05 g/mol. Its IUPAC name is tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 159371035
• Molecular Formula: C89H126F6N14O19
• Molecular Weight: 1810.05 g/mol
• Exact Mass: 1808.92
• IUPAC Name: tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: C.CC(C)(C)OC(=O)CCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.COC(=O)C(N)C1CCCN(C(=O)OC(C)(C)C)C1.COC(=O)C(NC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCCCCCC(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1)C1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C44H60F3N7O9.C31H38F3N5O6.C13H24N2O4.CH4/c1-42(2,3)62-34(55)15-11-9-8-10-12-25-60-33-22-16-29(17-23-33)26-48-38-51-39(53-40(52-38)61-28-44(45,46)47)49-32-20-18-30(19-21-32)36(56)50-35(37(57)59-7)31-14-13-24-54(27-31)41(58)63-43(4,5)6;1-30(2,3)45-25(40)9-7-5-4-6-8-18-43-24-16-10-21(11-17-24)19-35-27-37-28(39-29(38-27)44-20-31(32,33)34)36-23-14-12-22(13-15-23)26(41)42;1-13(2,3)19-12(17)15-7-5-6-9(8-15)10(14)11(16)18-4;/h16-23,31,35H,8-15,24-28H2,1-7H3,(H,50,56)(H2,48,49,51,52,53);10-17H,4-9,18-20H2,1-3H3,(H,41,42)(H2,35,36,37,38,39);9-10H,5-8,14H2,1-4H3;1H4
• InChIKey: LJTBSPLCTCEGEB-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 419.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.05
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 159371035) is tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is C.CC(C)(C)OC(=O)CCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.COC(=O)C(N)C1CCCN(C(=O)OC(C)(C)C)C1.COC(=O)C(NC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCCCCCC(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1)C1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is LJTBSPLCTCEGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60F3N7O9.C31H38F3N5O6.C13H24N2O4.CH4/c1-42(2,3)62-34(55)15-11-9-8-10-12-25-60-33-22-16-29(17-23-33)26-48-38-51-39(53-40(52-38)61-28-44(45,46)47)49-32-20-18-30(19-21-32)36(56)50-35(37(57)59-7)31-14-13-24-54(27-31)41(58)63-43(4,5)6;1-30(2,3)45-25(40)9-7-5-4-6-8-18-43-24-16-10-21(11-17-24)19-35-27-37-28(39-29(38-27)44-20-31(32,33)34)36-23-14-12-22(13-15-23)26(41)42;1-13(2,3)19-12(17)15-7-5-6-9(8-15)10(14)11(16)18-4;/h16-23,31,35H,8-15,24-28H2,1-7H3,(H,50,56)(H2,48,49,51,52,53);10-17H,4-9,18-20H2,1-3H3,(H,41,42)(H2,35,36,37,38,39);9-10H,5-8,14H2,1-4H3;1H4.

What are the key properties of tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1810.05 g/mol, XLogP of 16.85, 39 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 3-[2-methoxy-1-[[4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2-oxoethyl]piperidine-1-carboxylate;methane;4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 159371035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).