5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid

C11H13F3N4O3 — CID 167721230

IUPAC5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid
SMILESNc1c(C(=O)O)ncn1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(21)17-3-1-6(2-4-17)18-5-16-7(8(18)15)9(19)20/h5-6H,1-4,15H2,(H,19,20)
InChIKeyFFKRDAYWSJCZSV-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.89
Rot. Bonds2

About 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid

5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid (PubChem CID 167721230) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid
PubChem CID167721230
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid
SMILESNc1c(C(=O)O)ncn1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)10(21)17-3-1-6(2-4-17)18-5-16-7(8(18)15)9(19)20/h5-6H,1-4,15H2,(H,19,20)
InChIKeyFFKRDAYWSJCZSV-UHFFFAOYSA-N
XLogP0.89
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid (CID 167721230) is 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid is Nc1c(C(=O)O)ncn1C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid?
The InChIKey is FFKRDAYWSJCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)10(21)17-3-1-6(2-4-17)18-5-16-7(8(18)15)9(19)20/h5-6H,1-4,15H2,(H,19,20).
What are the key properties of 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid?
5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 167721230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).