Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C₄₂H₄₉ClF₃N₇O₅ — CID 118875094

About Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 118875094) has the molecular formula C₄₂H₄₉ClF₃N₇O₅ and a molecular weight of 824.35 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 118875094
• Molecular Formula: C₄₂H₄₉ClF₃N₇O₅
• Molecular Weight: 824.35 g/mol
• Exact Mass: 823.34
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](c2ncc(-c3ccc(-c4c(Cl)cc(C(=O)Nc5ccc(N6CCN(C(=O)C(C)(C)C)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C42H49ClF3N7O5/c1-24-17-32(53(22-24)39(56)58-41(6,7)8)36-48-21-31(50-36)26-9-11-27(12-10-26)35-30(43)18-28(19-33(35)57-42(44,45)46)37(54)49-29-13-14-34(47-20-29)52-16-15-51(23-25(52)2)38(55)40(3,4)5/h9-14,18-21,24-25,32H,15-17,22-23H2,1-8H3,(H,48,50)(H,49,54)/t24-,25+,32-/m0/s1
• InChIKey: UOPARZXQAUCOJF-UNTHUGQZSA-N
• XLogP: 9.34
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.35
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 118875094) is tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2ncc(-c3ccc(-c4c(Cl)cc(C(=O)Nc5ccc(N6CCN(C(=O)C(C)(C)C)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is UOPARZXQAUCOJF-UNTHUGQZSA-N. The full InChI is InChI=1S/C42H49ClF3N7O5/c1-24-17-32(53(22-24)39(56)58-41(6,7)8)36-48-21-31(50-36)26-9-11-27(12-10-26)35-30(43)18-28(19-33(35)57-42(44,45)46)37(54)49-29-13-14-34(47-20-29)52-16-15-51(23-25(52)2)38(55)40(3,4)5/h9-14,18-21,24-25,32H,15-17,22-23H2,1-8H3,(H,48,50)(H,49,54)/t24-,25+,32-/m0/s1.

What are the key properties of Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?

Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 824.35 g/mol, XLogP of 9.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118875094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118875094 — identifiers, structure, computed properties (public domain)

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