tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C16H21BrF3N3O2 — CID 73016609

IUPACtert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncc(Br)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF3N3O2/c1-10-9-22(5-6-23(10)14(24)25-15(2,3)4)13-12(16(18,19)20)7-11(17)8-21-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGNZXAWDUJSWKFE-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 73016609) has the molecular formula C16H21BrF3N3O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID73016609
Molecular FormulaC16H21BrF3N3O2
Molecular Weight424.26 g/mol
Exact Mass423.08
IUPAC Nametert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ncc(Br)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrF3N3O2/c1-10-9-22(5-6-23(10)14(24)25-15(2,3)4)13-12(16(18,19)20)7-11(17)8-21-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGNZXAWDUJSWKFE-UHFFFAOYSA-N
XLogP4.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 73016609) is tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ncc(Br)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GNZXAWDUJSWKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N3O2/c1-10-9-22(5-6-23(10)14(24)25-15(2,3)4)13-12(16(18,19)20)7-11(17)8-21-13/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 424.26 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 73016609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).