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

C27H37FN8O4 — CID 118473809

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

tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate (PubChem CID 118473809) has the molecular formula C27H37FN8O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate
• PubChem CID: 118473809
• Molecular Formula: C27H37FN8O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.29
• IUPAC Name: tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate
• SMILES: CNC(=O)[C@H]1C[C@@H](NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37FN8O4/c1-27(2,3)40-26(39)36-10-9-20(15-22(36)24(38)29-4)31-23(37)17-34-11-13-35(14-12-34)25-32-21(16-30-33-25)18-5-7-19(28)8-6-18/h5-8,16,20,22H,9-15,17H2,1-4H3,(H,29,38)(H,31,37)/t20-,22+/m0/s1
• InChIKey: YMWJREMECMHKSE-RBBKRZOGSA-N
• XLogP: 1.43
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate (CID 118473809) is tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate is CNC(=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 tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate?

The InChIKey is YMWJREMECMHKSE-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H37FN8O4/c1-27(2,3)40-26(39)36-10-9-20(15-22(36)24(38)29-4)31-23(37)17-34-11-13-35(14-12-34)25-32-21(16-30-33-25)18-5-7-19(28)8-6-18/h5-8,16,20,22H,9-15,17H2,1-4H3,(H,29,38)(H,31,37)/t20-,22+/m0/s1.

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

tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-2-(methylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 118473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).