2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid

C24H23F3N4O2 — CID 122197975

About 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197975) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
• PubChem CID: 122197975
• Molecular Formula: C24H23F3N4O2
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
• SMILES: CCc1nn(Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c(CC)c1CC(=O)O
• InChI: InChI=1S/C24H23F3N4O2/c1-3-18-17(12-22(32)33)21(4-2)31(30-18)13-14-5-7-15(8-6-14)23-28-19-10-9-16(24(25,26)27)11-20(19)29-23/h5-11H,3-4,12-13H2,1-2H3,(H,28,29)(H,32,33)
• InChIKey: WQLXDIFMDPBVDT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?

The IUPAC name of 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197975) is 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.

What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?

The canonical SMILES for 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c(CC)c1CC(=O)O.

What is the InChIKey of 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?

The InChIKey is WQLXDIFMDPBVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-3-18-17(12-22(32)33)21(4-2)31(30-18)13-14-5-7-15(8-6-14)23-28-19-10-9-16(24(25,26)27)11-20(19)29-23/h5-11H,3-4,12-13H2,1-2H3,(H,28,29)(H,32,33).

What are the key properties of 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?

2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 456.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).