tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate

C26H30F3N3O5 — CID 18509669

About tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 18509669) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 18509669
• Molecular Formula: C26H30F3N3O5
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.21
• IUPAC Name: tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2c(=O)n(C3CCN(C(=O)OC(C)(C)C)C3)c3ccc(C(F)(F)F)cc32)cc1OC
• InChI: InChI=1S/C26H30F3N3O5/c1-25(2,3)37-24(34)30-11-10-18(15-30)32-19-8-7-17(26(27,28)29)13-20(19)31(23(32)33)14-16-6-9-21(35-4)22(12-16)36-5/h6-9,12-13,18H,10-11,14-15H2,1-5H3
• InChIKey: GOSPOXZKMBMNDE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 74.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate (CID 18509669) is tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate is COc1ccc(Cn2c(=O)n(C3CCN(C(=O)OC(C)(C)C)C3)c3ccc(C(F)(F)F)cc32)cc1OC.

What is the InChIKey of tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is GOSPOXZKMBMNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-25(2,3)37-24(34)30-11-10-18(15-30)32-19-8-7-17(26(27,28)29)13-20(19)31(23(32)33)14-16-6-9-21(35-4)22(12-16)36-5/h6-9,12-13,18H,10-11,14-15H2,1-5H3.

What are the key properties of tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18509669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).