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

C35H35ClFN3O5 — CID 174191294

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

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid (PubChem CID 174191294) has the molecular formula C35H35ClFN3O5 and a molecular weight of 632.13 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
• PubChem CID: 174191294
• Molecular Formula: C35H35ClFN3O5
• Molecular Weight: 632.13 g/mol
• Exact Mass: 631.22
• IUPAC Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid
• SMILES: Cc1c(-c2cccc(C(=O)O)c2)nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n1CC1CCO1
• InChI: InChI=1S/C35H35ClFN3O5/c1-21-32(23-5-3-6-24(17-23)34(41)42)38-31(40(21)19-26-13-16-43-26)20-39-14-11-22(12-15-39)27-7-4-8-30-33(27)45-35(2,44-30)28-10-9-25(36)18-29(28)37/h3-10,17-18,22,26H,11-16,19-20H2,1-2H3,(H,41,42)
• InChIKey: UTQTYZGFFRLNRV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.13
LogP ≤ 5	7.16
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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid (CID 174191294) is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid is Cc1c(-c2cccc(C(=O)O)c2)nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n1CC1CCO1.

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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid?

The InChIKey is UTQTYZGFFRLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN3O5/c1-21-32(23-5-3-6-24(17-23)34(41)42)38-31(40(21)19-26-13-16-43-26)20-39-14-11-22(12-15-39)27-7-4-8-30-33(27)45-35(2,44-30)28-10-9-25(36)18-29(28)37/h3-10,17-18,22,26H,11-16,19-20H2,1-2H3,(H,41,42).

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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid?

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid has a molecular weight of 632.13 g/mol, XLogP of 7.16, 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-1-(oxetan-2-ylmethyl)imidazol-4-yl]benzoic acid is sourced from PubChem (CID 174191294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).