2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C32H43F3N2O2 — CID 76556819

IUPAC2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1Cc1ccccc1
InChIInChI=1S/C32H43F3N2O2/c1-8-12-22-18-37(29(36-20-32(33,34)35)24(22)15-21-13-10-9-11-14-21)19-27(38)23-16-25(30(2,3)4)28(39)26(17-23)31(5,6)7/h9-11,13-14,16-17,22,24,39H,8,12,15,18-20H2,1-7H3/b36-29+
InChIKeyBAQKYOKCYQOAMS-ZONNCAFXSA-N
MW544.70 g/mol
LogP7.72
Rot. Bonds8

About 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 76556819) has the molecular formula C32H43F3N2O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID76556819
Molecular FormulaC32H43F3N2O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC Name2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1Cc1ccccc1
InChIInChI=1S/C32H43F3N2O2/c1-8-12-22-18-37(29(36-20-32(33,34)35)24(22)15-21-13-10-9-11-14-21)19-27(38)23-16-25(30(2,3)4)28(39)26(17-23)31(5,6)7/h9-11,13-14,16-17,22,24,39H,8,12,15,18-20H2,1-7H3/b36-29+
InChIKeyBAQKYOKCYQOAMS-ZONNCAFXSA-N
XLogP7.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 76556819) is 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is BAQKYOKCYQOAMS-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H43F3N2O2/c1-8-12-22-18-37(29(36-20-32(33,34)35)24(22)15-21-13-10-9-11-14-21)19-27(38)23-16-25(30(2,3)4)28(39)26(17-23)31(5,6)7/h9-11,13-14,16-17,22,24,39H,8,12,15,18-20H2,1-7H3/b36-29+.
What are the key properties of 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 544.70 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 76556819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).