1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid

C11H13F3N4O3 — CID 106216404

IUPAC1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(1-2-10)17-9(21)15-3-4-18-5-7(8(19)20)16-6-18/h5-6H,1-4H2,(H,19,20)(H2,15,17,21)
InChIKeyJNGXJJMALZJAEX-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.98
Rot. Bonds5

About 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 106216404) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID106216404
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(1-2-10)17-9(21)15-3-4-18-5-7(8(19)20)16-6-18/h5-6H,1-4H2,(H,19,20)(H2,15,17,21)
InChIKeyJNGXJJMALZJAEX-UHFFFAOYSA-N
XLogP0.98
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethylimidazole-4-carboxylic acid
CID 15047453
1-Propyl-1H-imidazole-5-carboxylic acid
CID 45082087
1-cyclopropyl-1H-imidazole-5-carboxylic acid
CID 66162091
5H,6H,7H,8H-imidazo(1,2-a)pyrimidine-3-carboxylic acid
CID 136305482
2-(difluoromethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 137940810
1-tert-butyl-1H-imidazole-4-carboxylic acid hydrochloride
CID 139022491
1-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
CID 153453439
2-(Trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 12699991
1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid
CID 83484377
1-(2-(((tert-butoxy)carbonyl)amino)ethyl)-1H-imidazole-4-carboxylic acid
CID 107495580
8-oxo-7H,8H-imidazo(1,2-a)pyrazine-2-carboxylic acid
CID 117274056
1-cyclopropyl-1H-imidazole-4-carboxylic acid hydrochloride
CID 134691002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid (CID 106216404) is 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is JNGXJJMALZJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)10(1-2-10)17-9(21)15-3-4-18-5-7(8(19)20)16-6-18/h5-6H,1-4H2,(H,19,20)(H2,15,17,21).
What are the key properties of 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).