1-[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]propane-1,3-diol

C31H37ClFN3O5 — CID 174191382

About 1-[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]propane-1,3-diol

1-[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]propane-1,3-diol (PubChem CID 174191382) has the molecular formula C31H37ClFN3O5 and a molecular weight of 586.10 g/mol. Its IUPAC name is 1-[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]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-[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]propane-1,3-diol
• PubChem CID: 174191382
• Molecular Formula: C31H37ClFN3O5
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.24
• IUPAC Name: 1-[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]propane-1,3-diol
• SMILES: Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1C(O)CCO
• InChI: InChI=1S/C31H37ClFN3O5/c1-19-29(26(38)10-14-37)36(17-22-11-15-39-22)28(34-19)18-35-12-8-20(9-13-35)23-4-3-5-27-30(23)41-31(2,40-27)24-7-6-21(32)16-25(24)33/h3-7,16,20,22,26,37-38H,8-15,17-18H2,1-2H3
• InChIKey: RCCBTUJAJCFEFH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[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]propane-1,3-diol?

The IUPAC name of 1-[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]propane-1,3-diol (CID 174191382) is 1-[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]propane-1,3-diol.

What is the SMILES notation for 1-[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]propane-1,3-diol?

The canonical SMILES for 1-[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]propane-1,3-diol is Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1C(O)CCO.

What is the InChIKey of 1-[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]propane-1,3-diol?

The InChIKey is RCCBTUJAJCFEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O5/c1-19-29(26(38)10-14-37)36(17-22-11-15-39-22)28(34-19)18-35-12-8-20(9-13-35)23-4-3-5-27-30(23)41-31(2,40-27)24-7-6-21(32)16-25(24)33/h3-7,16,20,22,26,37-38H,8-15,17-18H2,1-2H3.

What are the key properties of 1-[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]propane-1,3-diol?

1-[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]propane-1,3-diol has a molecular weight of 586.10 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]propane-1,3-diol is sourced from PubChem (CID 174191382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).