3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

C31H36F2N8O4 — CID 139353631

About 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 139353631) has the molecular formula C31H36F2N8O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
• PubChem CID: 139353631
• Molecular Formula: C31H36F2N8O4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
• SMILES: CC(O)C(=O)N1CC[C@H](Oc2c(F)cc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C31H36F2N8O4/c1-19(42)30(43)41-7-6-27(26(33)15-41)45-28-21(14-34)12-20(13-25(28)32)29-35-18-36-31(38-29)37-22-2-4-23(5-3-22)39-8-10-40(11-9-39)24-16-44-17-24/h2-5,12-13,18-19,24,26-27,29,42H,6-11,15-17H2,1H3,(H2,35,36,37,38)/t19?,26-,27+,29?/m1/s1
• InChIKey: LOVIYIIGKHCYIY-KMTCDHOSSA-N
• XLogP: 2.01
• TPSA: 138.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
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 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?

The IUPAC name of 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 139353631) is 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is CC(O)C(=O)N1CC[C@H](Oc2c(F)cc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?

The InChIKey is LOVIYIIGKHCYIY-KMTCDHOSSA-N. The full InChI is InChI=1S/C31H36F2N8O4/c1-19(42)30(43)41-7-6-27(26(33)15-41)45-28-21(14-34)12-20(13-25(28)32)29-35-18-36-31(38-29)37-22-2-4-23(5-3-22)39-8-10-40(11-9-39)24-16-44-17-24/h2-5,12-13,18-19,24,26-27,29,42H,6-11,15-17H2,1H3,(H2,35,36,37,38)/t19?,26-,27+,29?/m1/s1.

What are the key properties of 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?

3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 622.68 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 139353631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).