1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid

C22H22FN3O3 — CID 11921875

IUPAC1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)N1CCC[C@H]1c1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-2-20(27)25-11-3-4-19(25)21-24-17-12-15(22(28)29)7-10-18(17)26(21)13-14-5-8-16(23)9-6-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyYQCWQEMYDGDDOT-IBGZPJMESA-N
MW395.43 g/mol
LogP4.00
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid

1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 11921875) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
PubChem CID11921875
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)N1CCC[C@H]1c1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-2-20(27)25-11-3-4-19(25)21-24-17-12-15(22(28)29)7-10-18(17)26(21)13-14-5-8-16(23)9-6-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyYQCWQEMYDGDDOT-IBGZPJMESA-N
XLogP4.00
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
1-[(2R)-2-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735820
1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045802
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
2-cyclobutyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82488604
1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid (CID 11921875) is 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid is CCC(=O)N1CCC[C@H]1c1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid?
The InChIKey is YQCWQEMYDGDDOT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-20(27)25-11-3-4-19(25)21-24-17-12-15(22(28)29)7-10-18(17)26(21)13-14-5-8-16(23)9-6-14/h5-10,12,19H,2-4,11,13H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11921875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).