2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C31H32FN3O5 — CID 146609068

IUPAC2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(F)c3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H32FN3O5/c1-31(22-5-3-6-23(32)18-22)39-27-8-4-7-24(29(27)40-31)20-11-13-34(14-12-20)19-28-33-25-10-9-21(30(36)37)17-26(25)35(28)15-16-38-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,36,37)
InChIKeyIYJRSYIJESJPBQ-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.54
Rot. Bonds8

About 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609068) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID146609068
Molecular FormulaC31H32FN3O5
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Name2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(F)c3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H32FN3O5/c1-31(22-5-3-6-23(32)18-22)39-27-8-4-7-24(29(27)40-31)20-11-13-34(14-12-20)19-28-33-25-10-9-21(30(36)37)17-26(25)35(28)15-16-38-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,36,37)
InChIKeyIYJRSYIJESJPBQ-UHFFFAOYSA-N
XLogP5.54
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 146609068) is 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(F)c3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is IYJRSYIJESJPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-31(22-5-3-6-23(32)18-22)39-27-8-4-7-24(29(27)40-31)20-11-13-34(14-12-20)19-28-33-25-10-9-21(30(36)37)17-26(25)35(28)15-16-38-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,36,37).
What are the key properties of 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).