tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate

C22H32F2N6O3 — CID 163286120

About tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 163286120) has the molecular formula C22H32F2N6O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 163286120
• Molecular Formula: C22H32F2N6O3
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.25
• IUPAC Name: tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCNCC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C22H32F2N6O3/c1-21(2,3)33-20(31)29-10-8-28(9-11-29)7-6-25-13-22(32,14-30-16-26-15-27-30)18-5-4-17(23)12-19(18)24/h4-5,12,15-16,25,32H,6-11,13-14H2,1-3H3
• InChIKey: GIKWQXATIPMYDO-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate (CID 163286120) is tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNCC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is GIKWQXATIPMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N6O3/c1-21(2,3)33-20(31)29-10-8-28(9-11-29)7-6-25-13-22(32,14-30-16-26-15-27-30)18-5-4-17(23)12-19(18)24/h4-5,12,15-16,25,32H,6-11,13-14H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 163286120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).