3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide

C36H39F3N2O6 — CID 177032516

About 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide

3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide (PubChem CID 177032516) has the molecular formula C36H39F3N2O6 and a molecular weight of 652.71 g/mol. Its IUPAC name is 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
• PubChem CID: 177032516
• Molecular Formula: C36H39F3N2O6
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.28
• IUPAC Name: 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
• SMILES: COc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OCCN2CCC(F)(F)CC2)c1.Cc1cccc(F)c1C(N)=O
• InChI: InChI=1S/C28H31F2NO5.C8H8FNO/c1-34-20-17-24(35-2)27(25(18-20)36-16-15-31-13-11-28(29,30)12-14-31)23-8-4-6-21-19(9-10-26(32)33)5-3-7-22(21)23;1-5-3-2-4-6(9)7(5)8(10)11/h3-8,17-18H,9-16H2,1-2H3,(H,32,33);2-4H,1H3,(H2,10,11)
• InChIKey: VNFNSEYLLRRZDF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide?

The IUPAC name of 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide (CID 177032516) is 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide.

What is the SMILES notation for 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide?

The canonical SMILES for 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide is COc1cc(OC)c(-c2cccc3c(CCC(=O)O)cccc23)c(OCCN2CCC(F)(F)CC2)c1.Cc1cccc(F)c1C(N)=O.

What is the InChIKey of 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide?

The InChIKey is VNFNSEYLLRRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO5.C8H8FNO/c1-34-20-17-24(35-2)27(25(18-20)36-16-15-31-13-11-28(29,30)12-14-31)23-8-4-6-21-19(9-10-26(32)33)5-3-7-22(21)23;1-5-3-2-4-6(9)7(5)8(10)11/h3-8,17-18H,9-16H2,1-2H3,(H,32,33);2-4H,1H3,(H2,10,11).

What are the key properties of 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide?

3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide has a molecular weight of 652.71 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide is sourced from PubChem (CID 177032516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).