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

C33H31ClFN5O4 — CID 146609042

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid (PubChem CID 146609042) has the molecular formula C33H31ClFN5O4 and a molecular weight of 616.09 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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 146609042
• Molecular Formula: C33H31ClFN5O4
• Molecular Weight: 616.09 g/mol
• Exact Mass: 615.20
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCn4ccnc4)CC3)c2O1
• InChI: InChI=1S/C33H31ClFN5O4/c1-33(25-7-6-23(34)18-26(25)35)43-29-4-2-3-24(31(29)44-33)21-9-12-38(13-10-21)19-30-37-27-8-5-22(32(41)42)17-28(27)40(30)16-15-39-14-11-36-20-39/h2-8,11,14,17-18,20-21H,9-10,12-13,15-16,19H2,1H3,(H,41,42)
• InChIKey: XRLRUOZIODRZPD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.09
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid (CID 146609042) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CCn4ccnc4)CC3)c2O1.

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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid?

The InChIKey is XRLRUOZIODRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN5O4/c1-33(25-7-6-23(34)18-26(25)35)43-29-4-2-3-24(31(29)44-33)21-9-12-38(13-10-21)19-30-37-27-8-5-22(32(41)42)17-28(27)40(30)16-15-39-14-11-36-20-39/h2-8,11,14,17-18,20-21H,9-10,12-13,15-16,19H2,1H3,(H,41,42).

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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 616.09 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-imidazol-1-ylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).