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

C31H30ClFN4O5 — CID 146609036

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (PubChem CID 146609036) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 146609036
• Molecular Formula: C31H30ClFN4O5
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
• SMILES: CNC(=O)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H30ClFN4O5/c1-31(22-8-7-20(32)15-23(22)33)41-26-5-3-4-21(29(26)42-31)18-10-12-36(13-11-18)16-27-35-24-9-6-19(30(39)40)14-25(24)37(27)17-28(38)34-2/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,34,38)(H,39,40)
• InChIKey: VVIVEHANPPRKLZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (CID 146609036) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is CNC(=O)Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?

The InChIKey is VVIVEHANPPRKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-31(22-8-7-20(32)15-23(22)33)41-26-5-3-4-21(29(26)42-31)18-10-12-36(13-11-18)16-27-35-24-9-6-19(30(39)40)14-25(24)37(27)17-28(38)34-2/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,34,38)(H,39,40).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.06 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).