4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid

C13H15BrF3N3O2S — CID 23112497

IUPAC4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C13H15BrF3N3O2S/c14-9-3-6-23-11(9)10(19-18-7-13(15,16)17)8-1-4-20(5-2-8)12(21)22/h3,6,8,18H,1-2,4-5,7H2,(H,21,22)/b19-10+
InChIKeyXZRYZKYYVFISPF-VXLYETTFSA-N
MW414.25 g/mol
LogP3.76
Rot. Bonds4

About 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid

4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid (PubChem CID 23112497) has the molecular formula C13H15BrF3N3O2S and a molecular weight of 414.25 g/mol. Its IUPAC name is 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid
PubChem CID23112497
Molecular FormulaC13H15BrF3N3O2S
Molecular Weight414.25 g/mol
Exact Mass413.00
IUPAC Name4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C13H15BrF3N3O2S/c14-9-3-6-23-11(9)10(19-18-7-13(15,16)17)8-1-4-20(5-2-8)12(21)22/h3,6,8,18H,1-2,4-5,7H2,(H,21,22)/b19-10+
InChIKeyXZRYZKYYVFISPF-VXLYETTFSA-N
XLogP3.76
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid (CID 23112497) is 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(/C(=N\NCC(F)(F)F)c2sccc2Br)CC1.
What is the InChIKey of 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid?
The InChIKey is XZRYZKYYVFISPF-VXLYETTFSA-N. The full InChI is InChI=1S/C13H15BrF3N3O2S/c14-9-3-6-23-11(9)10(19-18-7-13(15,16)17)8-1-4-20(5-2-8)12(21)22/h3,6,8,18H,1-2,4-5,7H2,(H,21,22)/b19-10+.
What are the key properties of 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid?
4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid has a molecular weight of 414.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 23112497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).