4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid

C23H20FN5O3 — CID 164938164

IUPAC4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H20FN5O3/c1-13(2)29-12-26-19(14-3-7-16(24)8-4-14)20(29)21-25-11-18(28-21)22(30)27-17-9-5-15(6-10-17)23(31)32/h3-13H,1-2H3,(H,25,28)(H,27,30)(H,31,32)
InChIKeyPAUNCMKUAMJCIP-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.61
Rot. Bonds6

About 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid

4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid (PubChem CID 164938164) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
PubChem CID164938164
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H20FN5O3/c1-13(2)29-12-26-19(14-3-7-16(24)8-4-14)20(29)21-25-11-18(28-21)22(30)27-17-9-5-15(6-10-17)23(31)32/h3-13H,1-2H3,(H,25,28)(H,27,30)(H,31,32)
InChIKeyPAUNCMKUAMJCIP-UHFFFAOYSA-N
XLogP4.61
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid (CID 164938164) is 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1.
What is the InChIKey of 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid?
The InChIKey is PAUNCMKUAMJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13(2)29-12-26-19(14-3-7-16(24)8-4-14)20(29)21-25-11-18(28-21)22(30)27-17-9-5-15(6-10-17)23(31)32/h3-13H,1-2H3,(H,25,28)(H,27,30)(H,31,32).
What are the key properties of 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid?
4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid has a molecular weight of 433.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 164938164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).