tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate

C17H23BrF3N3O2S — CID 58817680

IUPACtert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,22H,4-5,7-8,10H2,1-3H3/b23-13+
InChIKeyJAZLYONFBUSGBU-YDZHTSKRSA-N
MW470.36 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate (PubChem CID 58817680) has the molecular formula C17H23BrF3N3O2S and a molecular weight of 470.36 g/mol. Its IUPAC name is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate
PubChem CID58817680
Molecular FormulaC17H23BrF3N3O2S
Molecular Weight470.36 g/mol
Exact Mass469.06
IUPAC Nametert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,22H,4-5,7-8,10H2,1-3H3/b23-13+
InChIKeyJAZLYONFBUSGBU-YDZHTSKRSA-N
XLogP5.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate (CID 58817680) is tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate?
The InChIKey is JAZLYONFBUSGBU-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,22H,4-5,7-8,10H2,1-3H3/b23-13+.
What are the key properties of tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate has a molecular weight of 470.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58817680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).