2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C23H26FN3O2 — CID 162799986

IUPAC2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(Cc4cccc(F)c4)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C23H26FN3O2/c1-15-5-6-20-21(9-15)26-22(25-20)11-18-14-27(8-7-17(18)12-23(28)29)13-16-3-2-4-19(24)10-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyMBJFXMFFESAWGJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162799986) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID162799986
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(Cc4cccc(F)c4)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C23H26FN3O2/c1-15-5-6-20-21(9-15)26-22(25-20)11-18-14-27(8-7-17(18)12-23(28)29)13-16-3-2-4-19(24)10-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyMBJFXMFFESAWGJ-UHFFFAOYSA-N
XLogP4.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162799986) is 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is Cc1ccc2nc(CC3CN(Cc4cccc(F)c4)CCC3CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is MBJFXMFFESAWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-5-6-20-21(9-15)26-22(25-20)11-18-14-27(8-7-17(18)12-23(28)29)13-16-3-2-4-19(24)10-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).