tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate

C24H29F3N2O3 — CID 58874121

IUPACtert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(Cc2ccccc2OC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C24H29F3N2O3/c1-23(2,3)32-22(30)29-15-13-28(14-16-29)20(18-9-5-4-6-10-18)17-19-11-7-8-12-21(19)31-24(25,26)27/h4-12,20H,13-17H2,1-3H3
InChIKeyGDMGPBQWBPQVDX-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 58874121) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID58874121
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Nametert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(Cc2ccccc2OC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C24H29F3N2O3/c1-23(2,3)32-22(30)29-15-13-28(14-16-29)20(18-9-5-4-6-10-18)17-19-11-7-8-12-21(19)31-24(25,26)27/h4-12,20H,13-17H2,1-3H3
InChIKeyGDMGPBQWBPQVDX-UHFFFAOYSA-N
XLogP5.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate (CID 58874121) is tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(Cc2ccccc2OC(F)(F)F)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is GDMGPBQWBPQVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-23(2,3)32-22(30)29-15-13-28(14-16-29)20(18-9-5-4-6-10-18)17-19-11-7-8-12-21(19)31-24(25,26)27/h4-12,20H,13-17H2,1-3H3.
What are the key properties of tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-phenyl-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58874121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).