tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

C23H26F3N3O3 — CID 127043137

IUPACtert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(31)28-13-14-29(19(15-28)16-7-5-4-6-8-16)20(30)27-18-11-9-17(10-12-18)23(24,25)26/h4-12,19H,13-15H2,1-3H3,(H,27,30)
InChIKeyDWSZGDIPYFYUHC-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 127043137) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID127043137
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Nametert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(31)28-13-14-29(19(15-28)16-7-5-4-6-8-16)20(30)27-18-11-9-17(10-12-18)23(24,25)26/h4-12,19H,13-15H2,1-3H3,(H,27,30)
InChIKeyDWSZGDIPYFYUHC-UHFFFAOYSA-N
XLogP5.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (CID 127043137) is tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is DWSZGDIPYFYUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-22(2,3)32-21(31)28-13-14-29(19(15-28)16-7-5-4-6-8-16)20(30)27-18-11-9-17(10-12-18)23(24,25)26/h4-12,19H,13-15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 127043137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).