tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C32H33F3N8O6 — CID 155251023

About tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 155251023) has the molecular formula C32H33F3N8O6 and a molecular weight of 682.66 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 155251023
• Molecular Formula: C32H33F3N8O6
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.25
• IUPAC Name: tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CN1CCN(C(=O)c2[nH]nc(-c3ccc(C=O)cc3)c2NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)CC1
• InChI: InChI=1S/C32H33F3N8O6/c1-31(2,3)49-30(47)43(18-32(33,34)35)23-15-21(9-10-36-23)28-37-22(17-48-28)27(45)38-25-24(20-7-5-19(16-44)6-8-20)39-40-26(25)29(46)42-13-11-41(4)12-14-42/h5-10,15-17H,11-14,18H2,1-4H3,(H,38,45)(H,39,40)
• InChIKey: BGRNICMMFGFXNX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 166.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 155251023) is tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CN1CCN(C(=O)c2[nH]nc(-c3ccc(C=O)cc3)c2NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)CC1.

What is the InChIKey of tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is BGRNICMMFGFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O6/c1-31(2,3)49-30(47)43(18-32(33,34)35)23-15-21(9-10-36-23)28-37-22(17-48-28)27(45)38-25-24(20-7-5-19(16-44)6-8-20)39-40-26(25)29(46)42-13-11-41(4)12-14-42/h5-10,15-17H,11-14,18H2,1-4H3,(H,38,45)(H,39,40).

What are the key properties of tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 682.66 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[3-(4-formylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 155251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).