2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid

C₂₅H₁₈ClFN₆O₃ — CID 171770295

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid

2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid (PubChem CID 171770295) has the molecular formula C₂₅H₁₈ClFN₆O₃ and a molecular weight of 504.91 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
• PubChem CID: 171770295
• Molecular Formula: C₂₅H₁₈ClFN₆O₃
• Molecular Weight: 504.91 g/mol
• Exact Mass: 504.11
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
• SMILES: O=C(O)c1cc(-c2cnc[nH]2)ccc1N(Cc1cc(F)cc(Cl)c1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C25H18ClFN6O3/c26-17-7-15(8-18(27)10-17)12-32(24(34)13-33-23-4-2-1-3-20(23)30-31-33)22-6-5-16(9-19(22)25(35)36)21-11-28-14-29-21/h1-11,14H,12-13H2,(H,28,29)(H,35,36)
• InChIKey: FEVOFABPFBFMDL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.91
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid (CID 171770295) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid is O=C(O)c1cc(-c2cnc[nH]2)ccc1N(Cc1cc(F)cc(Cl)c1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid?

The InChIKey is FEVOFABPFBFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O3/c26-17-7-15(8-18(27)10-17)12-32(24(34)13-33-23-4-2-1-3-20(23)30-31-33)22-6-5-16(9-19(22)25(35)36)21-11-28-14-29-21/h1-11,14H,12-13H2,(H,28,29)(H,35,36).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid?

2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid has a molecular weight of 504.91 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid is sourced from PubChem (CID 171770295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171770295 — identifiers, structure, computed properties (public domain)

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