N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

C29H34F5N3O4 — CID 177311111

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 177311111) has the molecular formula C29H34F5N3O4 and a molecular weight of 583.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 177311111
• Molecular Formula: C29H34F5N3O4
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33F2N3O2.C2HF3O2/c1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3;(H,6,7)/t26-;/m0./s1
• InChIKey: GPAJXUPZNXNNJK-SNYZSRNZSA-N
• XLogP: 5.37
• TPSA: 108.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (CID 177311111) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is GPAJXUPZNXNNJK-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H33F2N3O2.C2HF3O2/c1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3;(H,6,7)/t26-;/m0./s1.

What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 177311111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).