N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide

C25H28F2N2O2 — CID 145216336

About N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide

N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide (PubChem CID 145216336) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide
• PubChem CID: 145216336
• Molecular Formula: C25H28F2N2O2
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.21
• IUPAC Name: N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide
• SMILES: CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)C
• InChI: InChI=1S/C25H28F2N2O2/c1-4-29(24(31)16-30)25(17(2)3)23-12-19(21-13-20(26)10-11-22(21)27)15-28(23)14-18-8-6-5-7-9-18/h5-13,15,17,25,30H,4,14,16H2,1-3H3/t25-/m1/s1
• InChIKey: VPLYTXRXMDUGPV-RUZDIDTESA-N
• XLogP: 5.02
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide?

The IUPAC name of N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide (CID 145216336) is N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide?

The canonical SMILES for N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)C.

What is the InChIKey of N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide?

The InChIKey is VPLYTXRXMDUGPV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-4-29(24(31)16-30)25(17(2)3)23-12-19(21-13-20(26)10-11-22(21)27)15-28(23)14-18-8-6-5-7-9-18/h5-13,15,17,25,30H,4,14,16H2,1-3H3/t25-/m1/s1.

What are the key properties of N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide?

N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 426.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 145216336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).