3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid

C18H15F3N2O3 — CID 102589223

IUPAC3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)11-23-15-4-2-1-3-14(15)22(17(23)26)10-9-16(24)25/h1-8H,9-11H2,(H,24,25)
InChIKeyMKUNVHQNIRMWRS-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.34
Rot. Bonds5

About 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid

3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid (PubChem CID 102589223) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid
PubChem CID102589223
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)11-23-15-4-2-1-3-14(15)22(17(23)26)10-9-16(24)25/h1-8H,9-11H2,(H,24,25)
InChIKeyMKUNVHQNIRMWRS-UHFFFAOYSA-N
XLogP3.34
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 6472386
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
3-(3-Naphthalen-1-ylmethyl-2-oxo-2,3-dihydro-benzimidazol-1-yl)-propionic acid
CID 56666721
1-(2-fluorobenzyl)-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 807430
ethyl 3-(4-methylbenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484087
1-isopropenyl-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 4754543
ethyl 3-(3-fluorobenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484095
ethyl 3-(4-fluorobenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484102
2-[3,4-Dioxo-10-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10895028
8-[3-(4-Fluorobenzyl)-2-oxo-benzimidazolin-1-yl]-caprylic acid
CID 12961184
3-[3-[4-(4-Cyanophenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 19032633
2-[2-Oxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]acetic acid
CID 20333133

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid (CID 102589223) is 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(=O)n(Cc2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is MKUNVHQNIRMWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)13-7-5-12(6-8-13)11-23-15-4-2-1-3-14(15)22(17(23)26)10-9-16(24)25/h1-8H,9-11H2,(H,24,25).
What are the key properties of 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid?
3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 364.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 102589223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).