2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C33H36F2N4O6 — CID 142918018

About 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid

2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 142918018) has the molecular formula C33H36F2N4O6 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
• PubChem CID: 142918018
• Molecular Formula: C33H36F2N4O6
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
• SMILES: CC(F)(F)C(=O)O.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H32N4O4.C3H4F2O2/c35-29(36)19-24(22-12-15-26(16-13-22)37-20-21-6-2-1-3-7-21)18-28-33-27(34-38-28)10-4-9-25-14-11-23-8-5-17-31-30(23)32-25;1-3(4,5)2(6)7/h1-3,6-7,11-16,24H,4-5,8-10,17-20H2,(H,31,32)(H,35,36);1H3,(H,6,7)
• InChIKey: FBNASLPPCWTBDI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?

The IUPAC name of 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 142918018) is 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

What is the SMILES notation for 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?

The canonical SMILES for 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is CC(F)(F)C(=O)O.O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?

The InChIKey is FBNASLPPCWTBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4.C3H4F2O2/c35-29(36)19-24(22-12-15-26(16-13-22)37-20-21-6-2-1-3-7-21)18-28-33-27(34-38-28)10-4-9-25-14-11-23-8-5-17-31-30(23)32-25;1-3(4,5)2(6)7/h1-3,6-7,11-16,24H,4-5,8-10,17-20H2,(H,31,32)(H,35,36);1H3,(H,6,7).

What are the key properties of 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?

2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 622.67 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 142918018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).