tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid

C87H99ClF12N18O19S — CID 162200480

About tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid

tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid (PubChem CID 162200480) has the molecular formula C87H99ClF12N18O19S and a molecular weight of 1996.35 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid
• PubChem CID: 162200480
• Molecular Formula: C87H99ClF12N18O19S
• Molecular Weight: 1996.35 g/mol
• Exact Mass: 1994.66
• IUPAC Name: tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid
• SMILES: C=CC1(S(=O)(=O)CC(=O)c2ccc(Cc3nc(OCC(F)(F)F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(Cc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)CC1.COC(=O)c1ccc(Cc2nc(Cl)nc(OCC(F)(F)F)n2)cc1.COC(=O)c1ccc(Cc2nc(OCC(F)(F)F)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
• InChI: InChI=1S/C28H34F3N5O6S.C23H28F3N5O5.C22H26F3N5O5.C14H11ClF3N3O3/c1-5-27(10-11-27)43(39,40)17-21(37)20-8-6-19(7-9-20)16-22-32-23(34-24(33-22)41-18-28(29,30)31)35-12-14-36(15-13-35)25(38)42-26(2,3)4;1-22(2,3)36-21(33)31-11-9-30(10-12-31)19-27-17(28-20(29-19)35-14-23(24,25)26)13-15-5-7-16(8-6-15)18(32)34-4;1-21(2,3)35-20(33)30-10-8-29(9-11-30)18-26-16(27-19(28-18)34-13-22(23,24)25)12-14-4-6-15(7-5-14)17(31)32;1-23-11(22)9-4-2-8(3-5-9)6-10-19-12(15)21-13(20-10)24-7-14(16,17)18/h5-9H,1,10-18H2,2-4H3;5-8H,9-14H2,1-4H3;4-7H,8-13H2,1-3H3,(H,31,32);2-5H,6-7H2,1H3
• InChIKey: ZRNBEHPLXZQRAU-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 431.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.35
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid?

The IUPAC name of tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid (CID 162200480) is tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid is C=CC1(S(=O)(=O)CC(=O)c2ccc(Cc3nc(OCC(F)(F)F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(Cc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)CC1.COC(=O)c1ccc(Cc2nc(Cl)nc(OCC(F)(F)F)n2)cc1.COC(=O)c1ccc(Cc2nc(OCC(F)(F)F)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid?

The InChIKey is ZRNBEHPLXZQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O6S.C23H28F3N5O5.C22H26F3N5O5.C14H11ClF3N3O3/c1-5-27(10-11-27)43(39,40)17-21(37)20-8-6-19(7-9-20)16-22-32-23(34-24(33-22)41-18-28(29,30)31)35-12-14-36(15-13-35)25(38)42-26(2,3)4;1-22(2,3)36-21(33)31-11-9-30(10-12-31)19-27-17(28-20(29-19)35-14-23(24,25)26)13-15-5-7-16(8-6-15)18(32)34-4;1-21(2,3)35-20(33)30-10-8-29(9-11-30)18-26-16(27-19(28-18)34-13-22(23,24)25)12-14-4-6-15(7-5-14)17(31)32;1-23-11(22)9-4-2-8(3-5-9)6-10-19-12(15)21-13(20-10)24-7-14(16,17)18/h5-9H,1,10-18H2,2-4H3;5-8H,9-14H2,1-4H3;4-7H,8-13H2,1-3H3,(H,31,32);2-5H,6-7H2,1H3.

What are the key properties of tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid?

tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid has a molecular weight of 1996.35 g/mol, XLogP of 13.03, 27 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 162200480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).