1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C22H24FN3O2 — CID 138045802

IUPAC1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCC(Cc3ccc(F)cc3)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24FN3O2/c1-2-26-20-8-5-17(22(27)28)12-19(20)24-21(26)14-25-10-9-16(13-25)11-15-3-6-18(23)7-4-15/h3-8,12,16H,2,9-11,13-14H2,1H3,(H,27,28)
InChIKeyOWVGBRHAVGLKAH-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.96
Rot. Bonds6

About 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 138045802) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID138045802
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCC(Cc3ccc(F)cc3)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24FN3O2/c1-2-26-20-8-5-17(22(27)28)12-19(20)24-21(26)14-25-10-9-16(13-25)11-15-3-6-18(23)7-4-15/h3-8,12,16H,2,9-11,13-14H2,1H3,(H,27,28)
InChIKeyOWVGBRHAVGLKAH-UHFFFAOYSA-N
XLogP3.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167791302
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-[(2-benzylpiperidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154796933
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-ethyl-2-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 50822466
2-[[2-(2,5-difluorophenyl)imidazol-1-yl]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 22380327
1-ethyl-2-[[2-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167828749
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
CID 11921875
2-[[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606698
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 138045802) is 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is CCn1c(CN2CCC(Cc3ccc(F)cc3)C2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is OWVGBRHAVGLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-2-26-20-8-5-17(22(27)28)12-19(20)24-21(26)14-25-10-9-16(13-25)11-15-3-6-18(23)7-4-15/h3-8,12,16H,2,9-11,13-14H2,1H3,(H,27,28).
What are the key properties of 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138045802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).