butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

C34H41FN8O5 — CID 118979934

About butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 118979934) has the molecular formula C34H41FN8O5 and a molecular weight of 660.75 g/mol. Its IUPAC name is butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 118979934
• Molecular Formula: C34H41FN8O5
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.32
• IUPAC Name: butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(OC)c4)n3)cc2C#N)C(F)C1
• InChI: InChI=1S/C34H41FN8O5/c1-3-4-15-47-34(44)43-10-9-30(27(35)19-43)48-29-8-5-23(16-24(29)18-36)32-37-22-38-33(40-32)39-25-6-7-28(31(17-25)45-2)42-13-11-41(12-14-42)26-20-46-21-26/h5-8,16-17,22,26-27,30H,3-4,9-15,19-21H2,1-2H3,(H,37,38,39,40)
• InChIKey: FVIKJCDBRIDBAZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 138.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 118979934) is butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(OC)c4)n3)cc2C#N)C(F)C1.

What is the InChIKey of butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The InChIKey is FVIKJCDBRIDBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O5/c1-3-4-15-47-34(44)43-10-9-30(27(35)19-43)48-29-8-5-23(16-24(29)18-36)32-37-22-38-33(40-32)39-25-6-7-28(31(17-25)45-2)42-13-11-41(12-14-42)26-20-46-21-26/h5-8,16-17,22,26-27,30H,3-4,9-15,19-21H2,1-2H3,(H,37,38,39,40).

What are the key properties of butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 660.75 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-cyano-4-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118979934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).