3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C34H37ClFN3O5 — CID 174191293

About 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 174191293) has the molecular formula C34H37ClFN3O5 and a molecular weight of 622.14 g/mol. Its IUPAC name is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 174191293
• Molecular Formula: C34H37ClFN3O5
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.24
• IUPAC Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1C12CC(C(=O)O)(C1)C2
• InChI: InChI=1S/C34H37ClFN3O5/c1-20-30(33-17-34(18-33,19-33)31(40)41)39(15-23-10-13-42-23)28(37-20)16-38-11-8-21(9-12-38)24-4-3-5-27-29(24)44-32(2,43-27)25-7-6-22(35)14-26(25)36/h3-7,14,21,23H,8-13,15-19H2,1-2H3,(H,40,41)
• InChIKey: VBASTQHIDVOQHK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 174191293) is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1C12CC(C(=O)O)(C1)C2.

What is the InChIKey of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is VBASTQHIDVOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN3O5/c1-20-30(33-17-34(18-33,19-33)31(40)41)39(15-23-10-13-42-23)28(37-20)16-38-11-8-21(9-12-38)24-4-3-5-27-29(24)44-32(2,43-27)25-7-6-22(35)14-26(25)36/h3-7,14,21,23H,8-13,15-19H2,1-2H3,(H,40,41).

What are the key properties of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 622.14 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 174191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).