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]-4H-1,2,4-oxadiazol-5-one

C30H31ClFN5O5 — CID 174191288

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]-4H-1,2,4-oxadiazol-5-one

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]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174191288) has the molecular formula C30H31ClFN5O5 and a molecular weight of 596.06 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]-4H-1,2,4-oxadiazol-5-one.

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]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 174191288
• Molecular Formula: C30H31ClFN5O5
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.20
• 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]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1-c1noc(=O)[nH]1
• InChI: InChI=1S/C30H31ClFN5O5/c1-17-26(28-34-29(38)42-35-28)37(15-20-10-13-39-20)25(33-17)16-36-11-8-18(9-12-36)21-4-3-5-24-27(21)41-30(2,40-24)22-7-6-19(31)14-23(22)32/h3-7,14,18,20H,8-13,15-16H2,1-2H3,(H,34,35,38)
• InChIKey: LDSNICYUITXOOB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-4H-1,2,4-oxadiazol-5-one?

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]-4H-1,2,4-oxadiazol-5-one (CID 174191288) 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]-4H-1,2,4-oxadiazol-5-one.

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]-4H-1,2,4-oxadiazol-5-one?

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]-4H-1,2,4-oxadiazol-5-one is Cc1nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n(CC2CCO2)c1-c1noc(=O)[nH]1.

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]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is LDSNICYUITXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O5/c1-17-26(28-34-29(38)42-35-28)37(15-20-10-13-39-20)25(33-17)16-36-11-8-18(9-12-36)21-4-3-5-24-27(21)41-30(2,40-24)22-7-6-19(31)14-23(22)32/h3-7,14,18,20H,8-13,15-16H2,1-2H3,(H,34,35,38).

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]-4H-1,2,4-oxadiazol-5-one?

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]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 596.06 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174191288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).