1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid

C20H20FN3O3 — CID 24717827

IUPAC1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3/c1-2-19(25)22-10-9-18-23-16-11-14(20(26)27)5-8-17(16)24(18)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyBOWLOLIWDQNIMR-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.99
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 24717827) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID24717827
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3/c1-2-19(25)22-10-9-18-23-16-11-14(20(26)27)5-8-17(16)24(18)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyBOWLOLIWDQNIMR-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817345
N-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 976977
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
N-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16977611
1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
CID 11921875
N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974270
1-(2-acetamidoethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 43552983
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 67300414

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid (CID 24717827) is 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid is CCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is BOWLOLIWDQNIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-2-19(25)22-10-9-18-23-16-11-14(20(26)27)5-8-17(16)24(18)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 24717827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).