2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

C19H23F3N8O3 — CID 167751041

About 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 167751041) has the molecular formula C19H23F3N8O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 167751041
• Molecular Formula: C19H23F3N8O3
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
• SMILES: C#CCCC1(CCNC(c2ncoc2C2CCC2)c2nnnn2C)N=N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N8O.C2HF3O2/c1-3-4-8-17(21-22-17)9-10-18-14(16-20-23-24-25(16)2)13-15(26-11-19-13)12-6-5-7-12;3-2(4,5)1(6)7/h1,11-12,14,18H,4-10H2,2H3;(H,6,7)
• InChIKey: AXTIMCJVNRNWTE-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 143.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 167751041) is 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is C#CCCC1(CCNC(c2ncoc2C2CCC2)c2nnnn2C)N=N1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is AXTIMCJVNRNWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O.C2HF3O2/c1-3-4-8-17(21-22-17)9-10-18-14(16-20-23-24-25(16)2)13-15(26-11-19-13)12-6-5-7-12;3-2(4,5)1(6)7/h1,11-12,14,18H,4-10H2,2H3;(H,6,7).

What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?

2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-but-3-ynyldiazirin-3-yl)-N-[(5-cyclobutyl-1,3-oxazol-4-yl)-(1-methyltetrazol-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167751041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).