tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate

C18H28F3N3O2 — CID 148940663

IUPACtert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C1=CC(C(F)(F)F)=CC(N)C1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28F3N3O2/c1-12(13-9-14(18(19,20)21)11-15(22)10-13)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9,11-12,15H,5-8,10,22H2,1-4H3
InChIKeyPNVKZAWHMHGGEX-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 148940663) has the molecular formula C18H28F3N3O2 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID148940663
Molecular FormulaC18H28F3N3O2
Molecular Weight375.44 g/mol
Exact Mass375.21
IUPAC Nametert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C1=CC(C(F)(F)F)=CC(N)C1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28F3N3O2/c1-12(13-9-14(18(19,20)21)11-15(22)10-13)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9,11-12,15H,5-8,10,22H2,1-4H3
InChIKeyPNVKZAWHMHGGEX-UHFFFAOYSA-N
XLogP3.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate (CID 148940663) is tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate is CC(C1=CC(C(F)(F)F)=CC(N)C1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is PNVKZAWHMHGGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O2/c1-12(13-9-14(18(19,20)21)11-15(22)10-13)23-5-7-24(8-6-23)16(25)26-17(2,3)4/h9,11-12,15H,5-8,10,22H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-amino-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 148940663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).