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

C25H18ClFN6O3 — CID 171770295

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cnc[nH]2)ccc1N(Cc1cc(F)cc(Cl)c1)C(=O)Cn1nnc2ccccc21
InChIInChI=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)
InChIKeyFEVOFABPFBFMDL-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.55
Rot. Bonds7

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 Name2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
PubChem CID171770295
Molecular FormulaC25H18ClFN6O3
Molecular Weight504.91 g/mol
Exact Mass504.11
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cnc[nH]2)ccc1N(Cc1cc(F)cc(Cl)c1)C(=O)Cn1nnc2ccccc21
InChIInChI=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)
InChIKeyFEVOFABPFBFMDL-UHFFFAOYSA-N
XLogP4.55
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).