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

C32H32F3N3O5 — CID 146609135

IUPAC3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(C(F)(F)F)c3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H32F3N3O5/c1-31(22-5-3-6-23(18-22)32(33,34)35)42-27-8-4-7-24(29(27)43-31)20-11-13-37(14-12-20)19-28-36-25-10-9-21(30(39)40)17-26(25)38(28)15-16-41-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,39,40)
InChIKeyRVQKWKPQZVKUAP-UHFFFAOYSA-N
MW595.62 g/mol
LogP6.42
Rot. Bonds8

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

3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 146609135) has the molecular formula C32H32F3N3O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID146609135
Molecular FormulaC32H32F3N3O5
Molecular Weight595.62 g/mol
Exact Mass595.23
IUPAC Name3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(C(F)(F)F)c3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H32F3N3O5/c1-31(22-5-3-6-23(18-22)32(33,34)35)42-27-8-4-7-24(29(27)43-31)20-11-13-37(14-12-20)19-28-36-25-10-9-21(30(39)40)17-26(25)38(28)15-16-41-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,39,40)
InChIKeyRVQKWKPQZVKUAP-UHFFFAOYSA-N
XLogP6.42
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 146609135) is 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3cccc(C(F)(F)F)c3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is RVQKWKPQZVKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O5/c1-31(22-5-3-6-23(18-22)32(33,34)35)42-27-8-4-7-24(29(27)43-31)20-11-13-37(14-12-20)19-28-36-25-10-9-21(30(39)40)17-26(25)38(28)15-16-41-2/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,39,40).
What are the key properties of 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 595.62 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[[4-[2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).