tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate

C84H68Cl4F6N10O5 — CID 139372192

About tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate (PubChem CID 139372192) has the molecular formula C84H68Cl4F6N10O5 and a molecular weight of 1553.33 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate
• PubChem CID: 139372192
• Molecular Formula: C84H68Cl4F6N10O5
• Molecular Weight: 1553.33 g/mol
• Exact Mass: 1550.40
• IUPAC Name: tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate
• SMILES: Cn1c(C(O)(c2cc(N3CCC(C(O)(c4ccc5nc(C(F)(F)F)c(-c6ccccc6)c(Cl)c5c4)c4ccccn4)CC3)c3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)c2ccccn2)cnc1-c1cc(C(O)(c2cccnc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc2c(Cl)c(-c3ccccc3)c(C(F)(F)F)nc12
• InChI: InChI=1S/C84H68Cl4F6N10O5/c1-79(2,3)109-78(105)104-39-32-51(33-40-104)80(106,54-25-18-34-95-46-54)55-42-58-70(86)67(49-21-10-6-11-22-49)75(84(92,93)94)100-72(58)60(44-55)77-98-47-65(102(77)4)82(108,64-27-15-17-36-97-64)56-43-59-71(87)68(50-23-12-7-13-24-50)76(88)101-73(59)62(45-56)103-37-30-52(31-38-103)81(107,63-26-14-16-35-96-63)53-28-29-61-57(41-53)69(85)66(48-19-8-5-9-20-48)74(99-61)83(89,90)91/h5-29,34-36,41-47,51-52,106-108H,30-33,37-40H2,1-4H3
• InChIKey: JSVGISLBBPWSHK-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 188.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.33
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate (CID 139372192) is tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate is Cn1c(C(O)(c2cc(N3CCC(C(O)(c4ccc5nc(C(F)(F)F)c(-c6ccccc6)c(Cl)c5c4)c4ccccn4)CC3)c3nc(Cl)c(-c4ccccc4)c(Cl)c3c2)c2ccccn2)cnc1-c1cc(C(O)(c2cccnc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc2c(Cl)c(-c3ccccc3)c(C(F)(F)F)nc12.

What is the InChIKey of tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate?

The InChIKey is JSVGISLBBPWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H68Cl4F6N10O5/c1-79(2,3)109-78(105)104-39-32-51(33-40-104)80(106,54-25-18-34-95-46-54)55-42-58-70(86)67(49-21-10-6-11-22-49)75(84(92,93)94)100-72(58)60(44-55)77-98-47-65(102(77)4)82(108,64-27-15-17-36-97-64)56-43-59-71(87)68(50-23-12-7-13-24-50)76(88)101-73(59)62(45-56)103-37-30-52(31-38-103)81(107,63-26-14-16-35-96-63)53-28-29-61-57(41-53)69(85)66(48-19-8-5-9-20-48)74(99-61)83(89,90)91/h5-29,34-36,41-47,51-52,106-108H,30-33,37-40H2,1-4H3.

What are the key properties of tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate has a molecular weight of 1553.33 g/mol, XLogP of 19.89, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-chloro-8-[5-[[2,4-dichloro-8-[4-[[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]-3-phenylquinolin-6-yl]-hydroxy-pyridin-2-ylmethyl]-1-methylimidazol-2-yl]-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-pyridin-3-ylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139372192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).