2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid

C11H12F3N3O3 — CID 60828908

IUPAC2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(c2ncc(C(=O)O)[nH]2)CCC1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)4-7(18)17-10(2-1-3-10)9-15-5-6(16-9)8(19)20/h5H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPDQDXFJBSNLZAG-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid

2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid (PubChem CID 60828908) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
PubChem CID60828908
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1(c2ncc(C(=O)O)[nH]2)CCC1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)4-7(18)17-10(2-1-3-10)9-15-5-6(16-9)8(19)20/h5H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPDQDXFJBSNLZAG-UHFFFAOYSA-N
XLogP1.56
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid (CID 60828908) is 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid is O=C(CC(F)(F)F)NC1(c2ncc(C(=O)O)[nH]2)CCC1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is PDQDXFJBSNLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)4-7(18)17-10(2-1-3-10)9-15-5-6(16-9)8(19)20/h5H,1-4H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid?
2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropanoylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 60828908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).