tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate

C35H43FN8O4 — CID 118980411

About tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate

tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 118980411) has the molecular formula C35H43FN8O4 and a molecular weight of 658.78 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate
• PubChem CID: 118980411
• Molecular Formula: C35H43FN8O4
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.34
• IUPAC Name: tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)[C@@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(C)(C)C1
• InChI: InChI=1S/C35H43FN8O4/c1-34(2,3)48-33(45)44-18-28(36)30(35(4,5)21-44)47-29-11-6-23(16-24(29)17-37)31-38-22-39-32(41-31)40-25-7-9-26(10-8-25)42-12-14-43(15-13-42)27-19-46-20-27/h6-11,16,22,27-28,30H,12-15,18-21H2,1-5H3,(H,38,39,40,41)/t28?,30-/m1/s1
• InChIKey: JWFALXMDPAMAJB-FUJFQHJFSA-N
• XLogP: 5.04
• TPSA: 128.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate (CID 118980411) is tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)[C@@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(C)(C)C1.

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

The InChIKey is JWFALXMDPAMAJB-FUJFQHJFSA-N. The full InChI is InChI=1S/C35H43FN8O4/c1-34(2,3)48-33(45)44-18-28(36)30(35(4,5)21-44)47-29-11-6-23(16-24(29)17-37)31-38-22-39-32(41-31)40-25-7-9-26(10-8-25)42-12-14-43(15-13-42)27-19-46-20-27/h6-11,16,22,27-28,30H,12-15,18-21H2,1-5H3,(H,38,39,40,41)/t28?,30-/m1/s1.

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

tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 658.78 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-5-fluoro-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 118980411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).