4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

C40H42F4N6O6 — CID 71738828

About 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 71738828) has the molecular formula C40H42F4N6O6 and a molecular weight of 778.80 g/mol. Its IUPAC name is 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 71738828
• Molecular Formula: C40H42F4N6O6
• Molecular Weight: 778.80 g/mol
• Exact Mass: 778.31
• IUPAC Name: 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• SMILES: CCCCn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OCCCN5CCC(C)CC5)cc34)c(F)c2)nn(-c2ccccc2C(F)(F)F)c1=O
• InChI: InChI=1S/C40H42F4N6O6/c1-4-5-18-49-38(52)36(47-50(39(49)53)31-10-7-6-9-28(31)40(42,43)44)37(51)46-26-11-12-33(29(41)22-26)56-32-13-16-45-30-24-34(54-3)35(23-27(30)32)55-21-8-17-48-19-14-25(2)15-20-48/h6-7,9-13,16,22-25H,4-5,8,14-15,17-21H2,1-3H3,(H,46,51)
• InChIKey: KRDWBRUCMAHKHW-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.80
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 71738828) is 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is CCCCn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OCCCN5CCC(C)CC5)cc34)c(F)c2)nn(-c2ccccc2C(F)(F)F)c1=O.

What is the InChIKey of 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The InChIKey is KRDWBRUCMAHKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4N6O6/c1-4-5-18-49-38(52)36(47-50(39(49)53)31-10-7-6-9-28(31)40(42,43)44)37(51)46-26-11-12-33(29(41)22-26)56-32-13-16-45-30-24-34(54-3)35(23-27(30)32)55-21-8-17-48-19-14-25(2)15-20-48/h6-7,9-13,16,22-25H,4-5,8,14-15,17-21H2,1-3H3,(H,46,51).

What are the key properties of 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 778.80 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[3-fluoro-4-[7-methoxy-6-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dioxo-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71738828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).