2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C23H26FN3O2 — CID 162877142

IUPAC2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(Cc3cccc(F)c3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H26FN3O2/c1-26-21-8-3-2-7-20(21)25-22(26)12-18-15-27(10-9-17(18)13-23(28)29)14-16-5-4-6-19(24)11-16/h2-8,11,17-18H,9-10,12-15H2,1H3,(H,28,29)
InChIKeyBXFXYANLTLCUOA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.87
Rot. Bonds6

About 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162877142) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID162877142
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(Cc3cccc(F)c3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H26FN3O2/c1-26-21-8-3-2-7-20(21)25-22(26)12-18-15-27(10-9-17(18)13-23(28)29)14-16-5-4-6-19(24)11-16/h2-8,11,17-18H,9-10,12-15H2,1H3,(H,28,29)
InChIKeyBXFXYANLTLCUOA-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162800085
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118487
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799986
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418260
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680
2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799489
2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799595
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 75615874
2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole
CID 175651571
3-(3-fluorophenyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 110711966
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75615869

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162877142) is 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is Cn1c(CC2CN(Cc3cccc(F)c3)CCC2CC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is BXFXYANLTLCUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-26-21-8-3-2-7-20(21)25-22(26)12-18-15-27(10-9-17(18)13-23(28)29)14-16-5-4-6-19(24)11-16/h2-8,11,17-18H,9-10,12-15H2,1H3,(H,28,29).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162877142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).