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

C25H24FN5O3 — CID 164938172

IUPAC3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2)[nH]1
InChIInChI=1S/C25H24FN5O3/c1-15(2)31-14-28-22(17-6-8-18(26)9-7-17)23(31)24-27-13-20(30-24)25(34)29-19-10-3-16(4-11-19)5-12-21(32)33/h3-4,6-11,13-15H,5,12H2,1-2H3,(H,27,30)(H,29,34)(H,32,33)
InChIKeyWGZCULNQCNIEPD-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.93
Rot. Bonds8

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

3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid (PubChem CID 164938172) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
PubChem CID164938172
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2)[nH]1
InChIInChI=1S/C25H24FN5O3/c1-15(2)31-14-28-22(17-6-8-18(26)9-7-17)23(31)24-27-13-20(30-24)25(34)29-19-10-3-16(4-11-19)5-12-21(32)33/h3-4,6-11,13-15H,5,12H2,1-2H3,(H,27,30)(H,29,34)(H,32,33)
InChIKeyWGZCULNQCNIEPD-UHFFFAOYSA-N
XLogP4.93
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

Ins018_055
CID 164938183
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CID 46174487
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-methyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174540
[2-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-(4-fluorophenyl)methanone
CID 49787913
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CID 58305745
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CID 58305779
3-[1-(4-Acetamido-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
CID 58305780
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CID 71695987
2-[4-[4-[2-[(3,4,5-Trifluorophenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695988
2-Butyl-3-{4-[2-(2-carboxy-pyrrol-1-yl)-3-phenyl-propionylamino]-benzyl}-3H-imidazole-4-carboxylic acid
CID 15356436
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MAT-POS-f2460aef-3
CID 156907054

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid (CID 164938172) is 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2)[nH]1.
What is the InChIKey of 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is WGZCULNQCNIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15(2)31-14-28-22(17-6-8-18(26)9-7-17)23(31)24-27-13-20(30-24)25(34)29-19-10-3-16(4-11-19)5-12-21(32)33/h3-4,6-11,13-15H,5,12H2,1-2H3,(H,27,30)(H,29,34)(H,32,33).
What are the key properties of 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 164938172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).