tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate

C19H26F3N3O3 — CID 30264016

IUPACtert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)16(26)23-9-8-14-4-6-15(7-5-14)19(20,21)22/h4-7H,8-13H2,1-3H3,(H,23,26)
InChIKeyBIQXLRCESIPXRX-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 30264016) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID30264016
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)16(26)23-9-8-14-4-6-15(7-5-14)19(20,21)22/h4-7H,8-13H2,1-3H3,(H,23,26)
InChIKeyBIQXLRCESIPXRX-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate (CID 30264016) is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is BIQXLRCESIPXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(27)25-12-10-24(11-13-25)16(26)23-9-8-14-4-6-15(7-5-14)19(20,21)22/h4-7H,8-13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 30264016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).