tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate

C36H38F7N3O6 — CID 87304501

About tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 87304501) has the molecular formula C36H38F7N3O6 and a molecular weight of 741.70 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
• PubChem CID: 87304501
• Molecular Formula: C36H38F7N3O6
• Molecular Weight: 741.70 g/mol
• Exact Mass: 741.26
• IUPAC Name: tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
• SMILES: Cc1cc(F)ccc1-c1cc(C2CN(C(=O)OC(C)(C)C)C(=O)C2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C36H38F7N3O6/c1-19-10-23(37)8-9-24(19)25-14-27(26-16-46(31(51)52-32(2,3)4)30(50)34(26,17-47)18-48)44-15-28(25)45(7)29(49)33(5,6)20-11-21(35(38,39)40)13-22(12-20)36(41,42)43/h8-15,26,47-48H,16-18H2,1-7H3
• InChIKey: KDHKPHNEWWCKDP-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.70
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (CID 87304501) is tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is Cc1cc(F)ccc1-c1cc(C2CN(C(=O)OC(C)(C)C)C(=O)C2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?

The InChIKey is KDHKPHNEWWCKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F7N3O6/c1-19-10-23(37)8-9-24(19)25-14-27(26-16-46(31(51)52-32(2,3)4)30(50)34(26,17-47)18-48)44-15-28(25)45(7)29(49)33(5,6)20-11-21(35(38,39)40)13-22(12-20)36(41,42)43/h8-15,26,47-48H,16-18H2,1-7H3.

What are the key properties of tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?

tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 741.70 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 87304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).