5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide

C29H31FN2O6 — CID 135184976

About 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide (PubChem CID 135184976) has the molecular formula C29H31FN2O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide
• PubChem CID: 135184976
• Molecular Formula: C29H31FN2O6
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide
• SMILES: COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
• InChI: InChI=1S/C29H31FN2O6/c1-34-25-4-3-5-26(35-2)23(25)15-32-29(33)22-12-18(6-8-24(22)30)21-10-11-31-14-19(21)16-36-20-7-9-27-28(13-20)38-17-37-27/h3-9,12-13,19,21,31H,10-11,14-17H2,1-2H3,(H,32,33)/t19-,21-/m0/s1
• InChIKey: FCBMSLMKEGUPHE-FPOVZHCZSA-N
• XLogP: 4.27
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide?

The IUPAC name of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide (CID 135184976) is 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide?

The canonical SMILES for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide is COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.

What is the InChIKey of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide?

The InChIKey is FCBMSLMKEGUPHE-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H31FN2O6/c1-34-25-4-3-5-26(35-2)23(25)15-32-29(33)22-12-18(6-8-24(22)30)21-10-11-31-14-19(21)16-36-20-7-9-27-28(13-20)38-17-37-27/h3-9,12-13,19,21,31H,10-11,14-17H2,1-2H3,(H,32,33)/t19-,21-/m0/s1.

What are the key properties of 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide?

5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide has a molecular weight of 522.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 135184976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).