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

C33H36FN9O5 — CID 121249099

About 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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 121249099) has the molecular formula C33H36FN9O5 and a molecular weight of 657.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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: 121249099
• Molecular Formula: C33H36FN9O5
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.28
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1OC(=O)N[C@@H]1C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C33H36FN9O5/c1-20-29(39-33(45)47-20)31(44)43-9-8-28(26(34)16-43)48-27-7-2-21(14-22(27)15-35)30-36-19-37-32(40-30)38-23-3-5-24(6-4-23)41-10-12-42(13-11-41)25-17-46-18-25/h2-7,14,19-20,25-26,28-29H,8-13,16-18H2,1H3,(H,39,45)(H,36,37,38,40)/t20-,26+,28-,29-/m0/s1
• InChIKey: SEYRKYCIMBZUOV-DNHCOPIWSA-N
• XLogP: 2.49
• TPSA: 158.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121249099) is 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1OC(=O)N[C@@H]1C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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 SEYRKYCIMBZUOV-DNHCOPIWSA-N. The full InChI is InChI=1S/C33H36FN9O5/c1-20-29(39-33(45)47-20)31(44)43-9-8-28(26(34)16-43)48-27-7-2-21(14-22(27)15-35)30-36-19-37-32(40-30)38-23-3-5-24(6-4-23)41-10-12-42(13-11-41)25-17-46-18-25/h2-7,14,19-20,25-26,28-29H,8-13,16-18H2,1H3,(H,39,45)(H,36,37,38,40)/t20-,26+,28-,29-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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 657.71 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-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 121249099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).