1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C10H13F3N4O3 — CID 107497614

IUPAC1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)1-2-14-9(20)15-3-4-17-5-7(8(18)19)16-6-17/h5-6H,1-4H2,(H,18,19)(H2,14,15,20)
InChIKeyAKSMRCGPQVCSML-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.83
Rot. Bonds6

About 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497614) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497614
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)1-2-14-9(20)15-3-4-17-5-7(8(18)19)16-6-17/h5-6H,1-4H2,(H,18,19)(H2,14,15,20)
InChIKeyAKSMRCGPQVCSML-UHFFFAOYSA-N
XLogP0.83
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107496731
1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498437
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498272
1-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496820
1-[2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107497713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497614) is 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is AKSMRCGPQVCSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)1-2-14-9(20)15-3-4-17-5-7(8(18)19)16-6-17/h5-6H,1-4H2,(H,18,19)(H2,14,15,20).
What are the key properties of 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).