4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C24H30BrF3N4O3 — CID 144888793

About 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 144888793) has the molecular formula C24H30BrF3N4O3 and a molecular weight of 559.43 g/mol. Its IUPAC name is 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 144888793
• Molecular Formula: C24H30BrF3N4O3
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.CNc1cc(Br)ccn1
• InChI: InChI=1S/C18H23F3N2O3.C6H7BrN2/c1-17(2,3)26-16(25)23-8-6-22(7-9-23)11-14-5-4-13(12-24)10-15(14)18(19,20)21;1-8-6-4-5(7)2-3-9-6/h4-5,10,12H,6-9,11H2,1-3H3;2-4H,1H3,(H,8,9)
• InChIKey: BYNYSMAESVHTEL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 144888793) is 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.CNc1cc(Br)ccn1.

What is the InChIKey of 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is BYNYSMAESVHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3.C6H7BrN2/c1-17(2,3)26-16(25)23-8-6-22(7-9-23)11-14-5-4-13(12-24)10-15(14)18(19,20)21;1-8-6-4-5(7)2-3-9-6/h4-5,10,12H,6-9,11H2,1-3H3;2-4H,1H3,(H,8,9).

What are the key properties of 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 559.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 144888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).