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

C34H40FN9O3 — CID 121249098

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

2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121249098) has the molecular formula C34H40FN9O3 and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121249098
• Molecular Formula: C34H40FN9O3
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.32
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCCCN2)C[C@H]1F
• InChI: InChI=1S/C34H40FN9O3/c35-28-19-44(33(45)29-3-1-2-11-37-29)12-10-31(28)47-30-9-4-23(17-24(30)18-36)32-38-22-39-34(41-32)40-25-5-7-26(8-6-25)42-13-15-43(16-14-42)27-20-46-21-27/h4-9,17,22,27-29,31,37H,1-3,10-16,19-21H2,(H,38,39,40,41)/t28-,29?,31+/m1/s1
• InChIKey: HRRTZVXYVHXWKO-YJOOZIDKSA-N
• XLogP: 3.13
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121249098) is 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCCCN2)C[C@H]1F.

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

The InChIKey is HRRTZVXYVHXWKO-YJOOZIDKSA-N. The full InChI is InChI=1S/C34H40FN9O3/c35-28-19-44(33(45)29-3-1-2-11-37-29)12-10-31(28)47-30-9-4-23(17-24(30)18-36)32-38-22-39-34(41-32)40-25-5-7-26(8-6-25)42-13-15-43(16-14-42)27-20-46-21-27/h4-9,17,22,27-29,31,37H,1-3,10-16,19-21H2,(H,38,39,40,41)/t28-,29?,31+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 641.75 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121249098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).