5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one

C34H32ClFN4O5 — CID 167010073

About 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one

5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one (PubChem CID 167010073) has the molecular formula C34H32ClFN4O5 and a molecular weight of 631.10 g/mol. Its IUPAC name is 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
• PubChem CID: 167010073
• Molecular Formula: C34H32ClFN4O5
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.20
• IUPAC Name: 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6cc(=O)[nH]o6)ccc5n4CC4CCO4)CC3)c2O1
• InChI: InChI=1S/C34H32ClFN4O5/c1-34(25-7-6-22(35)16-26(25)36)43-29-4-2-3-24(33(29)44-34)20-9-12-39(13-10-20)19-31-37-27-15-21(30-17-32(41)38-45-30)5-8-28(27)40(31)18-23-11-14-42-23/h2-8,15-17,20,23H,9-14,18-19H2,1H3,(H,38,41)
• InChIKey: KAFAOZDVWUHZCQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one?

The IUPAC name of 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one (CID 167010073) is 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one.

What is the SMILES notation for 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one?

The canonical SMILES for 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6cc(=O)[nH]o6)ccc5n4CC4CCO4)CC3)c2O1.

What is the InChIKey of 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one?

The InChIKey is KAFAOZDVWUHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN4O5/c1-34(25-7-6-22(35)16-26(25)36)43-29-4-2-3-24(33(29)44-34)20-9-12-39(13-10-20)19-31-37-27-15-21(30-17-32(41)38-45-30)5-8-28(27)40(31)18-23-11-14-42-23/h2-8,15-17,20,23H,9-14,18-19H2,1H3,(H,38,41).

What are the key properties of 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one?

5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one has a molecular weight of 631.10 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 167010073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).