8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

C26H27F6N5O7S — CID 155860209

About 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860209) has the molecular formula C26H27F6N5O7S and a molecular weight of 667.59 g/mol. Its IUPAC name is 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860209
• Molecular Formula: C26H27F6N5O7S
• Molecular Weight: 667.59 g/mol
• Exact Mass: 667.15
• IUPAC Name: 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CC3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)C3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N5O3S.2C2HF3O2/c1-2-26-13-18(11-24-26)12-25-15-19-20(16-25)30-22-21(9-6-10-23-22)31(28,29)27(19)14-17-7-4-3-5-8-17;2*3-2(4,5)1(6)7/h3-11,13,19-20H,2,12,14-16H2,1H3;2*(H,6,7)
• InChIKey: VEPGWCXQVOZVBJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 155.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155860209) is 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CC3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)C3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VEPGWCXQVOZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.2C2HF3O2/c1-2-26-13-18(11-24-26)12-25-15-19-20(16-25)30-22-21(9-6-10-23-22)31(28,29)27(19)14-17-7-4-3-5-8-17;2*3-2(4,5)1(6)7/h3-11,13,19-20H,2,12,14-16H2,1H3;2*(H,6,7).

What are the key properties of 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.59 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).