tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

C17H21ClF3N3O3 — CID 155530170

IUPACtert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H21ClF3N3O3/c1-16(2,3)27-15(26)24-8-6-23(7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25)
InChIKeyDUFDJJDXRHOUHI-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 155530170) has the molecular formula C17H21ClF3N3O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID155530170
Molecular FormulaC17H21ClF3N3O3
Molecular Weight407.82 g/mol
Exact Mass407.12
IUPAC Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H21ClF3N3O3/c1-16(2,3)27-15(26)24-8-6-23(7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25)
InChIKeyDUFDJJDXRHOUHI-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.44
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-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate (CID 155530170) is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is DUFDJJDXRHOUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O3/c1-16(2,3)27-15(26)24-8-6-23(7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 155530170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).