3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid

C24H23F3N4O4 — CID 123651436

About 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid

3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid (PubChem CID 123651436) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
• PubChem CID: 123651436
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
• SMILES: Cc1cc(Cn2c(CCC(=O)O)nc3ccc(OCc4ccn(C)n4)cc32)ccc1OC(F)(F)F
• InChI: InChI=1S/C24H23F3N4O4/c1-15-11-16(3-6-21(15)35-24(25,26)27)13-31-20-12-18(34-14-17-9-10-30(2)29-17)4-5-19(20)28-22(31)7-8-23(32)33/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,32,33)
• InChIKey: RIZFHXCIWKCMMT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?

The IUPAC name of 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid (CID 123651436) is 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid is Cc1cc(Cn2c(CCC(=O)O)nc3ccc(OCc4ccn(C)n4)cc32)ccc1OC(F)(F)F.

What is the InChIKey of 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?

The InChIKey is RIZFHXCIWKCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15-11-16(3-6-21(15)35-24(25,26)27)13-31-20-12-18(34-14-17-9-10-30(2)29-17)4-5-19(20)28-22(31)7-8-23(32)33/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,32,33).

What are the key properties of 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?

3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 488.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 123651436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).