1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate

C27H36FN7O5 — CID 118473811

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate (PubChem CID 118473811) has the molecular formula C27H36FN7O5 and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate
• PubChem CID: 118473811
• Molecular Formula: C27H36FN7O5
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.28
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1C[C@@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36FN7O5/c1-27(2,3)40-26(38)35-10-9-20(15-22(35)24(37)39-4)30-23(36)17-33-11-13-34(14-12-33)25-31-21(16-29-32-25)18-5-7-19(28)8-6-18/h5-8,16,20,22H,9-15,17H2,1-4H3,(H,30,36)/t20-,22+/m0/s1
• InChIKey: PRJJTDLDSIWSTC-RBBKRZOGSA-N
• XLogP: 1.86
• TPSA: 130.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate (CID 118473811) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate?

The InChIKey is PRJJTDLDSIWSTC-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H36FN7O5/c1-27(2,3)40-26(38)35-10-9-20(15-22(35)24(37)39-4)30-23(36)17-33-11-13-34(14-12-33)25-31-21(16-29-32-25)18-5-7-19(28)8-6-18/h5-8,16,20,22H,9-15,17H2,1-4H3,(H,30,36)/t20-,22+/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate has a molecular weight of 557.63 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 118473811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).