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

C41H46F4N6O4 — CID 164720050

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

3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720050) has the molecular formula C41H46F4N6O4 and a molecular weight of 762.85 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164720050
• Molecular Formula: C41H46F4N6O4
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.35
• IUPAC Name: 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C41H46F4N6O4/c1-49-23-31(29-9-14-46-22-30(29)40(49)54)27-19-34(42)32(37(20-27)55-2)24-50-15-10-25(11-16-50)3-4-26-12-17-51(18-13-26)36-7-5-28(21-33(36)41(43,44)45)47-35-6-8-38(52)48-39(35)53/h5,7,9,14,19-23,25-26,35,47H,3-4,6,8,10-13,15-18,24H2,1-2H3,(H,48,52,53)
• InChIKey: JYMCIYUWMJBLND-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	6.89
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-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720050) is 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.

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

The InChIKey is JYMCIYUWMJBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N6O4/c1-49-23-31(29-9-14-46-22-30(29)40(49)54)27-19-34(42)32(37(20-27)55-2)24-50-15-10-25(11-16-50)3-4-26-12-17-51(18-13-26)36-7-5-28(21-33(36)41(43,44)45)47-35-6-8-38(52)48-39(35)53/h5,7,9,14,19-23,25-26,35,47H,3-4,6,8,10-13,15-18,24H2,1-2H3,(H,48,52,53).

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

3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 762.85 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).