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

C13H17F2N3O3 — CID 107496674

IUPAC1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)3-1-9(2-4-13)11(19)16-5-6-18-7-10(12(20)21)17-8-18/h7-9H,1-6H2,(H,16,19)(H,20,21)
InChIKeyXJTVKSQEUDHSGO-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.52
Rot. Bonds5

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

1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496674) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496674
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)3-1-9(2-4-13)11(19)16-5-6-18-7-10(12(20)21)17-8-18/h7-9H,1-6H2,(H,16,19)(H,20,21)
InChIKeyXJTVKSQEUDHSGO-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]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

Related Compounds

5-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyrazine-2-carboxylic acid
CID 46181505
2-cyclohexyl-1H-imidazole-4-carboxylic acid
CID 3011562
5-[[3-Cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyrazine-2-carboxylic acid
CID 67130892
1-methylimidazole-4-carboxylic acid;N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]heptan-1-amine
CID 162542556
1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 171929135
2-Methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
CID 65173006
3-[(4,4-Difluorocyclohexanecarbonyl)amino]pyrazine-2-carboxylic acid
CID 81930282
8-Amino-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 83966527
1-[2-(4,4,4-Trifluorobutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 105945170
1-[2-[[1-(Trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 106216404
1-[2-(2,2,3,3-Tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 106294785
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
CID 106716933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496674) is 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is XJTVKSQEUDHSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-13(15)3-1-9(2-4-13)11(19)16-5-6-18-7-10(12(20)21)17-8-18/h7-9H,1-6H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).