4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

C30H23F3N6O2 — CID 71463557

IUPAC4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)n3CCCn2ccnc2)cc1
InChIInChI=1S/C30H23F3N6O2/c31-30(32,33)23-9-6-20(7-10-23)27-24(17-35-37-27)28-36-25-16-22(19-2-4-21(5-3-19)29(40)41)8-11-26(25)39(28)14-1-13-38-15-12-34-18-38/h2-12,15-18H,1,13-14H2,(H,35,37)(H,40,41)
InChIKeyXYNSYAHYJGBOLP-UHFFFAOYSA-N
MW556.55 g/mol
LogP6.76
Rot. Bonds8

About 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid

4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (PubChem CID 71463557) has the molecular formula C30H23F3N6O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
PubChem CID71463557
Molecular FormulaC30H23F3N6O2
Molecular Weight556.55 g/mol
Exact Mass556.18
IUPAC Name4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)n3CCCn2ccnc2)cc1
InChIInChI=1S/C30H23F3N6O2/c31-30(32,33)23-9-6-20(7-10-23)27-24(17-35-37-27)28-36-25-16-22(19-2-4-21(5-3-19)29(40)41)8-11-26(25)39(28)14-1-13-38-15-12-34-18-38/h2-12,15-18H,1,13-14H2,(H,35,37)(H,40,41)
InChIKeyXYNSYAHYJGBOLP-UHFFFAOYSA-N
XLogP6.76
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid (CID 71463557) is 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2ccc(C(F)(F)F)cc2)n3CCCn2ccnc2)cc1.
What is the InChIKey of 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
The InChIKey is XYNSYAHYJGBOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O2/c31-30(32,33)23-9-6-20(7-10-23)27-24(17-35-37-27)28-36-25-16-22(19-2-4-21(5-3-19)29(40)41)8-11-26(25)39(28)14-1-13-38-15-12-34-18-38/h2-12,15-18H,1,13-14H2,(H,35,37)(H,40,41).
What are the key properties of 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid?
4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid has a molecular weight of 556.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-imidazol-1-ylpropyl)-2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 71463557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).