1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C11H15F3N4O3 — CID 107497870

IUPAC1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)2-1-3-15-10(21)16-4-5-18-6-8(9(19)20)17-7-18/h6-7H,1-5H2,(H,19,20)(H2,15,16,21)
InChIKeyNQUNAYYMMDKOTJ-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.22
Rot. Bonds7

About 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497870) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497870
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)2-1-3-15-10(21)16-4-5-18-6-8(9(19)20)17-7-18/h6-7H,1-5H2,(H,19,20)(H2,15,16,21)
InChIKeyNQUNAYYMMDKOTJ-UHFFFAOYSA-N
XLogP1.22
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid 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 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497870) is 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCCC(F)(F)F)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is NQUNAYYMMDKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c12-11(13,14)2-1-3-15-10(21)16-4-5-18-6-8(9(19)20)17-7-18/h6-7H,1-5H2,(H,19,20)(H2,15,16,21).
What are the key properties of 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,4-trifluorobutylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).