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

C23H26FN3O2 — CID 138045779

IUPAC1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCC(Cc3ccc(F)cc3)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H26FN3O2/c1-2-27-21-8-5-18(23(28)29)14-20(21)25-22(27)15-26-11-9-17(10-12-26)13-16-3-6-19(24)7-4-16/h3-8,14,17H,2,9-13,15H2,1H3,(H,28,29)
InChIKeyBZUBSGKEAKDUJC-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.35
Rot. Bonds6

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

1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 138045779) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID138045779
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCC(Cc3ccc(F)cc3)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H26FN3O2/c1-2-27-21-8-5-18(23(28)29)14-20(21)25-22(27)15-26-11-9-17(10-12-26)13-16-3-6-19(24)7-4-16/h3-8,14,17H,2,9-13,15H2,1H3,(H,28,29)
InChIKeyBZUBSGKEAKDUJC-UHFFFAOYSA-N
XLogP4.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045802
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
1-ethyl-2-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 50822466
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-[[2-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167828749
2-[[2-(2,5-difluorophenyl)imidazol-1-yl]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 22380327
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
4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71967888
2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
CID 119907069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 138045779) is 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is CCn1c(CN2CCC(Cc3ccc(F)cc3)CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is BZUBSGKEAKDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-2-27-21-8-5-18(23(28)29)14-20(21)25-22(27)15-26-11-9-17(10-12-26)13-16-3-6-19(24)7-4-16/h3-8,14,17H,2,9-13,15H2,1H3,(H,28,29).
What are the key properties of 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138045779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).