tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate

C48H49Cl4F4N5O9S2 — CID 118540743

About tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 118540743) has the molecular formula C48H49Cl4F4N5O9S2 and a molecular weight of 1121.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 118540743
• Molecular Formula: C48H49Cl4F4N5O9S2
• Molecular Weight: 1121.88 g/mol
• Exact Mass: 1119.17
• IUPAC Name: tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCN(Cc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c4cscn4)cc3Cl)ccn2)C(=O)OCC(Cl)(Cl)Cl)CC1
• InChI: InChI=1S/C48H49Cl4F4N5O9S2/c1-45(2,3)69-43(63)59-17-13-29(14-18-59)15-19-60(42(62)67-27-47(50,51)52)25-34-21-32(12-16-57-34)35-22-31(30-8-7-9-33(20-30)48(54,55)56)10-11-38(35)68-39-24-37(53)40(23-36(39)49)72(65,66)61(41-26-71-28-58-41)44(64)70-46(4,5)6/h7-12,16,20-24,26,28-29H,13-15,17-19,25,27H2,1-6H3
• InChIKey: YYZATTLZQMQGAA-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 157.77 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.88
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate (CID 118540743) is tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN(Cc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c4cscn4)cc3Cl)ccn2)C(=O)OCC(Cl)(Cl)Cl)CC1.

What is the InChIKey of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate?

The InChIKey is YYZATTLZQMQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49Cl4F4N5O9S2/c1-45(2,3)69-43(63)59-17-13-29(14-18-59)15-19-60(42(62)67-27-47(50,51)52)25-34-21-32(12-16-57-34)35-22-31(30-8-7-9-33(20-30)48(54,55)56)10-11-38(35)68-39-24-37(53)40(23-36(39)49)72(65,66)61(41-26-71-28-58-41)44(64)70-46(4,5)6/h7-12,16,20-24,26,28-29H,13-15,17-19,25,27H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 1121.88 g/mol, XLogP of 13.95, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl-(2,2,2-trichloroethoxycarbonyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118540743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).