tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

C17H22F3N3O3 — CID 2796167

IUPACtert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-10-8-22(9-11-23)14(24)21-13-6-4-12(5-7-13)17(18,19)20/h4-7H,8-11H2,1-3H3,(H,21,24)
InChIKeyFSOGYZYWLXHRLD-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 2796167) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID2796167
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-10-8-22(9-11-23)14(24)21-13-6-4-12(5-7-13)17(18,19)20/h4-7H,8-11H2,1-3H3,(H,21,24)
InChIKeyFSOGYZYWLXHRLD-UHFFFAOYSA-N
XLogP3.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (CID 2796167) is tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is FSOGYZYWLXHRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-10-8-22(9-11-23)14(24)21-13-6-4-12(5-7-13)17(18,19)20/h4-7H,8-11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2796167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).