acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C28H33F4N5O2 — CID 143680535

About acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 143680535) has the molecular formula C28H33F4N5O2 and a molecular weight of 547.60 g/mol. Its IUPAC name is acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
• PubChem CID: 143680535
• Molecular Formula: C28H33F4N5O2
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.26
• IUPAC Name: acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
• SMILES: C#C.CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCC(N)C(F)F)C(=O)CO
• InChI: InChI=1S/C26H31F4N5O2.C2H2/c1-26(2,3)22(34(21(37)15-36)12-11-20(31)23(29)30)25-32-24(18-13-17(27)9-10-19(18)28)33-35(25)14-16-7-5-4-6-8-16;1-2/h4-10,13,20,22-23,36H,11-12,14-15,31H2,1-3H3;1-2H/t20?,22-;/m0./s1
• InChIKey: CISHBFXDHILGBW-LCOAMIHASA-N
• XLogP: 4.41
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 143680535) is acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

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

The canonical SMILES for acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is C#C.CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CCC(N)C(F)F)C(=O)CO.

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

The InChIKey is CISHBFXDHILGBW-LCOAMIHASA-N. The full InChI is InChI=1S/C26H31F4N5O2.C2H2/c1-26(2,3)22(34(21(37)15-36)12-11-20(31)23(29)30)25-32-24(18-13-17(27)9-10-19(18)28)33-35(25)14-16-7-5-4-6-8-16;1-2/h4-10,13,20,22-23,36H,11-12,14-15,31H2,1-3H3;1-2H/t20?,22-;/m0./s1.

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

acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 547.60 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 143680535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).