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

C22H19F3N4O2 — CID 122197976

IUPAC2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H19F3N4O2/c1-12-17(10-20(30)31)13(2)29(28-12)11-14-3-5-15(6-4-14)21-26-18-8-7-16(22(23,24)25)9-19(18)27-21/h3-9H,10-11H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyWYIPUZOFOFSKPU-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.74
Rot. Bonds5

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

2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197976) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122197976
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H19F3N4O2/c1-12-17(10-20(30)31)13(2)29(28-12)11-14-3-5-15(6-4-14)21-26-18-8-7-16(22(23,24)25)9-19(18)27-21/h3-9H,10-11H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyWYIPUZOFOFSKPU-UHFFFAOYSA-N
XLogP4.74
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 62705036
2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550936
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550940
2-[1-[[4-(6-bromo-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550941
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551141
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551342
2-[1-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197971
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197973
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197974
2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197975
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197981
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197987

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197976) is 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is WYIPUZOFOFSKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-12-17(10-20(30)31)13(2)29(28-12)11-14-3-5-15(6-4-14)21-26-18-8-7-16(22(23,24)25)9-19(18)27-21/h3-9H,10-11H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 428.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).