N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane

C31H44F3N5O2 — CID 143680565

About N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane

N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane (PubChem CID 143680565) has the molecular formula C31H44F3N5O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane.

Molecular Properties

• Compound Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
• PubChem CID: 143680565
• Molecular Formula: C31H44F3N5O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.34
• IUPAC Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
• SMILES: CC.CCCOCC(=O)N(CC[C@@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H38F3N5O2.C2H6/c1-5-15-39-19-25(38)36(14-13-22(33)17-30)26(29(2,3)4)28-34-27(23-16-21(31)11-12-24(23)32)35-37(28)18-20-9-7-6-8-10-20;1-2/h6-12,16,22,26H,5,13-15,17-19,33H2,1-4H3;1-2H3/t22-,26+;/m1./s1
• InChIKey: ONKCLVUZXOMIDJ-IINJVQNMSA-N
• XLogP: 6.33
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane?

The IUPAC name of N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane (CID 143680565) is N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane.

What is the SMILES notation for N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane?

The canonical SMILES for N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane is CC.CCCOCC(=O)N(CC[C@@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane?

The InChIKey is ONKCLVUZXOMIDJ-IINJVQNMSA-N. The full InChI is InChI=1S/C29H38F3N5O2.C2H6/c1-5-15-39-19-25(38)36(14-13-22(33)17-30)26(29(2,3)4)28-34-27(23-16-21(31)11-12-24(23)32)35-37(28)18-20-9-7-6-8-10-20;1-2/h6-12,16,22,26H,5,13-15,17-19,33H2,1-4H3;1-2H3/t22-,26+;/m1./s1.

What are the key properties of N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane?

N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane has a molecular weight of 575.72 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane is sourced from PubChem (CID 143680565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).