3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C40H44F4N6O4 — CID 164720537

About 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164720537) has the molecular formula C40H44F4N6O4 and a molecular weight of 748.82 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720537
• Molecular Formula: C40H44F4N6O4
• Molecular Weight: 748.82 g/mol
• Exact Mass: 748.34
• IUPAC Name: 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)c2ccncc2c1=O
• InChI: InChI=1S/C40H44F4N6O4/c1-48-24-33(31-8-14-45-22-32(31)39(48)53)27-2-3-28(36(20-27)54-40(42,43)44)23-50-16-10-25(11-17-50)9-15-49-18-12-26(13-19-49)30-5-4-29(21-34(30)41)46-35-6-7-37(51)47-38(35)52/h2-5,8,14,20-22,24-26,35,46H,6-7,9-13,15-19,23H2,1H3,(H,47,51,52)
• InChIKey: AHEUEIZQLNDNDH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.82
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164720537) is 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)c2ccncc2c1=O.

What is the InChIKey of 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is AHEUEIZQLNDNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N6O4/c1-48-24-33(31-8-14-45-22-32(31)39(48)53)27-2-3-28(36(20-27)54-40(42,43)44)23-50-16-10-25(11-17-50)9-15-49-18-12-26(13-19-49)30-5-4-29(21-34(30)41)46-35-6-7-37(51)47-38(35)52/h2-5,8,14,20-22,24-26,35,46H,6-7,9-13,15-19,23H2,1H3,(H,47,51,52).

What are the key properties of 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 748.82 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[1-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).