[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C34H34F3N3O6 — CID 42753188

About [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42753188) has the molecular formula C34H34F3N3O6 and a molecular weight of 637.66 g/mol. Its IUPAC name is [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 42753188
• Molecular Formula: C34H34F3N3O6
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.24
• IUPAC Name: [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1OC
• InChI: InChI=1S/C34H34F3N3O6/c1-42-28-9-6-23(16-31(28)43-2)19-38(20-24-7-10-29-32(17-24)45-22-44-29)21-27-8-11-30(46-27)33(41)40-14-12-39(13-15-40)26-5-3-4-25(18-26)34(35,36)37/h3-11,16-18H,12-15,19-22H2,1-2H3
• InChIKey: HIRDFFMLOZLKDA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 76.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42753188) is [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1OC.

What is the InChIKey of [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is HIRDFFMLOZLKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O6/c1-42-28-9-6-23(16-31(28)43-2)19-38(20-24-7-10-29-32(17-24)45-22-44-29)21-27-8-11-30(46-27)33(41)40-14-12-39(13-15-40)26-5-3-4-25(18-26)34(35,36)37/h3-11,16-18H,12-15,19-22H2,1-2H3.

What are the key properties of [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 637.66 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42753188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).