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

C40H44F4N6O4 — CID 164720132

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

3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720132) has the molecular formula C40H44F4N6O4 and a molecular weight of 748.82 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720132
• Molecular Formula: C40H44F4N6O4
• Molecular Weight: 748.82 g/mol
• Exact Mass: 748.34
• IUPAC Name: 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)c2ccncc2c1=O
• InChI: InChI=1S/C40H44F4N6O4/c1-48-24-32(30-10-15-45-22-31(30)39(48)53)27-4-5-28(36(20-27)54-40(42,43)44)23-49-16-11-25(12-17-49)2-3-26-13-18-50(19-14-26)35-8-6-29(21-33(35)41)46-34-7-9-37(51)47-38(34)52/h4-6,8,10,15,20-22,24-26,34,46H,2-3,7,9,11-14,16-19,23H2,1H3,(H,47,51,52)
• InChIKey: JREKCNXOALIEDS-UHFFFAOYSA-N
• XLogP: 6.76
• 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	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720132) is 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(CCC4CCN(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-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is JREKCNXOALIEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N6O4/c1-48-24-32(30-10-15-45-22-31(30)39(48)53)27-4-5-28(36(20-27)54-40(42,43)44)23-49-16-11-25(12-17-49)2-3-26-13-18-50(19-14-26)35-8-6-29(21-33(35)41)46-34-7-9-37(51)47-38(34)52/h4-6,8,10,15,20-22,24-26,34,46H,2-3,7,9,11-14,16-19,23H2,1H3,(H,47,51,52).

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

3-[3-fluoro-4-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 748.82 g/mol, XLogP of 6.76, 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-[4-[2-[1-[[4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).