3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid

C26H28F3N3O6S — CID 171932712

About 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171932712) has the molecular formula C26H28F3N3O6S and a molecular weight of 567.59 g/mol. Its IUPAC name is 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171932712
• Molecular Formula: C26H28F3N3O6S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.17
• IUPAC Name: 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)c1cccs1)c1ncc(-c2cccc(C(=O)O)c2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O4S.C2HF3O2/c1-2-18(28)10-4-3-5-11-19(27-23(29)21-12-7-13-32-21)22-25-15-20(26-22)16-8-6-9-17(14-16)24(30)31;3-2(4,5)1(6)7/h6-9,12-15,19H,2-5,10-11H2,1H3,(H,25,26)(H,27,29)(H,30,31);(H,6,7)/t19-;/m0./s1
• InChIKey: KXVGGFZJLGELRI-FYZYNONXSA-N
• XLogP: 5.87
• TPSA: 149.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
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 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 171932712) is 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)c1cccs1)c1ncc(-c2cccc(C(=O)O)c2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KXVGGFZJLGELRI-FYZYNONXSA-N. The full InChI is InChI=1S/C24H27N3O4S.C2HF3O2/c1-2-18(28)10-4-3-5-11-19(27-23(29)21-12-7-13-32-21)22-25-15-20(26-22)16-8-6-9-17(14-16)24(30)31;3-2(4,5)1(6)7/h6-9,12-15,19H,2-5,10-11H2,1H3,(H,25,26)(H,27,29)(H,30,31);(H,6,7)/t19-;/m0./s1.

What are the key properties of 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.59 g/mol, XLogP of 5.87, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-7-oxo-1-(thiophene-2-carbonylamino)nonyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).