tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate

C23H34FN3O3 — CID 171716484

IUPACtert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)NC2CCCCC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-15-13-26(14-16-27)20(17-9-11-18(24)12-10-17)21(28)25-19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3,(H,25,28)
InChIKeyKPFKRROLUCHUTB-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 171716484) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID171716484
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Nametert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)NC2CCCCC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-15-13-26(14-16-27)20(17-9-11-18(24)12-10-17)21(28)25-19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3,(H,25,28)
InChIKeyKPFKRROLUCHUTB-UHFFFAOYSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 171716484) is tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C(=O)NC2CCCCC2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KPFKRROLUCHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-15-13-26(14-16-27)20(17-9-11-18(24)12-10-17)21(28)25-19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171716484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).