tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate

C25H33F3N6O4 — CID 66686975

About tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 66686975) has the molecular formula C25H33F3N6O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 66686975
• Molecular Formula: C25H33F3N6O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.25
• IUPAC Name: tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)CC(C)N1C(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C25H33F3N6O4/c1-16-13-32(23(37)38-24(3,4)5)14-17(2)34(16)22(36)30-12-11-29-21(35)19-15-33(18-9-7-6-8-10-18)31-20(19)25(26,27)28/h6-10,15-17H,11-14H2,1-5H3,(H,29,35)(H,30,36)
• InChIKey: ZUAQFLFDTSMQCD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate (CID 66686975) is tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)N1C(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate?

The InChIKey is ZUAQFLFDTSMQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O4/c1-16-13-32(23(37)38-24(3,4)5)14-17(2)34(16)22(36)30-12-11-29-21(35)19-15-33(18-9-7-6-8-10-18)31-20(19)25(26,27)28/h6-10,15-17H,11-14H2,1-5H3,(H,29,35)(H,30,36).

What are the key properties of tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate?

tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66686975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).