tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate

C33H36ClF3N4O4 — CID 68741356

IUPACtert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C33H36ClF3N4O4/c1-32(2,3)45-31(43)39-18-15-38(16-19-39)17-20-40-22-29(23-5-4-6-24(21-23)33(35,36)37)41(30(40)42)26-9-13-28(14-10-26)44-27-11-7-25(34)8-12-27/h4-14,21,29H,15-20,22H2,1-3H3
InChIKeyOVIIKJJAYPLFAF-UHFFFAOYSA-N
MW645.12 g/mol
LogP7.69
Rot. Bonds7

About tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 68741356) has the molecular formula C33H36ClF3N4O4 and a molecular weight of 645.12 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID68741356
Molecular FormulaC33H36ClF3N4O4
Molecular Weight645.12 g/mol
Exact Mass644.24
IUPAC Nametert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C33H36ClF3N4O4/c1-32(2,3)45-31(43)39-18-15-38(16-19-39)17-20-40-22-29(23-5-4-6-24(21-23)33(35,36)37)41(30(40)42)26-9-13-28(14-10-26)44-27-11-7-25(34)8-12-27/h4-14,21,29H,15-20,22H2,1-3H3
InChIKeyOVIIKJJAYPLFAF-UHFFFAOYSA-N
XLogP7.69
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate (CID 68741356) is tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is OVIIKJJAYPLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O4/c1-32(2,3)45-31(43)39-18-15-38(16-19-39)17-20-40-22-29(23-5-4-6-24(21-23)33(35,36)37)41(30(40)42)26-9-13-28(14-10-26)44-27-11-7-25(34)8-12-27/h4-14,21,29H,15-20,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 645.12 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68741356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).