tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate

C26H34F2N2O2 — CID 20794951

IUPACtert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate
SMILESCCCCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34F2N2O2/c1-5-6-7-23-18-29(16-17-30(23)25(31)32-26(2,3)4)24(19-8-12-21(27)13-9-19)20-10-14-22(28)15-11-20/h8-15,23-24H,5-7,16-18H2,1-4H3
InChIKeyBAGKMHIERZAGCW-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.17
Rot. Bonds6

About tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate

tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate (PubChem CID 20794951) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate
PubChem CID20794951
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate
SMILESCCCCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34F2N2O2/c1-5-6-7-23-18-29(16-17-30(23)25(31)32-26(2,3)4)24(19-8-12-21(27)13-9-19)20-10-14-22(28)15-11-20/h8-15,23-24H,5-7,16-18H2,1-4H3
InChIKeyBAGKMHIERZAGCW-UHFFFAOYSA-N
XLogP6.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate (CID 20794951) is tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate is CCCCC1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate?
The InChIKey is BAGKMHIERZAGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-5-6-7-23-18-29(16-17-30(23)25(31)32-26(2,3)4)24(19-8-12-21(27)13-9-19)20-10-14-22(28)15-11-20/h8-15,23-24H,5-7,16-18H2,1-4H3.
What are the key properties of tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate?
tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-butylpiperazine-1-carboxylate is sourced from PubChem (CID 20794951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).