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

C32H44BrF3N2O2 — CID 169423968

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

2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 169423968) has the molecular formula C32H44BrF3N2O2 and a molecular weight of 625.61 g/mol. Its IUPAC name is 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• PubChem CID: 169423968
• Molecular Formula: C32H44BrF3N2O2
• Molecular Weight: 625.61 g/mol
• Exact Mass: 624.25
• IUPAC Name: 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• SMILES: Br.CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1Cc1ccccc1
• InChI: InChI=1S/C32H43F3N2O2.BrH/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;1H/b36-29+;/t22-,24?;/m0./s1
• InChIKey: DAOISHWBFQVVGX-GFCANQLMSA-N
• XLogP: 8.30
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The IUPAC name of 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 169423968) is 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

What is the SMILES notation for 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The canonical SMILES for 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.CCC[C@H]1CN(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-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The InChIKey is DAOISHWBFQVVGX-GFCANQLMSA-N. The full InChI is InChI=1S/C32H43F3N2O2.BrH/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;1H/b36-29+;/t22-,24?;/m0./s1.

What are the key properties of 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 625.61 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 169423968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).