1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

C11H16F2N4O4 — CID 107498619

IUPAC1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)N(CCO)CC(F)F)cn1
InChIInChI=1S/C11H16F2N4O4/c12-9(13)6-17(3-4-18)11(21)14-1-2-16-5-8(10(19)20)15-7-16/h5,7,9,18H,1-4,6H2,(H,14,21)(H,19,20)
InChIKeyZEYLGXQJIKGPQY-UHFFFAOYSA-N
MW306.27 g/mol
LogP-0.15
Rot. Bonds8

About 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498619) has the molecular formula C11H16F2N4O4 and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498619
Molecular FormulaC11H16F2N4O4
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Name1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)N(CCO)CC(F)F)cn1
InChIInChI=1S/C11H16F2N4O4/c12-9(13)6-17(3-4-18)11(21)14-1-2-16-5-8(10(19)20)15-7-16/h5,7,9,18H,1-4,6H2,(H,14,21)(H,19,20)
InChIKeyZEYLGXQJIKGPQY-UHFFFAOYSA-N
XLogP-0.15
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107498619) is 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)N(CCO)CC(F)F)cn1.
What is the InChIKey of 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is ZEYLGXQJIKGPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O4/c12-9(13)6-17(3-4-18)11(21)14-1-2-16-5-8(10(19)20)15-7-16/h5,7,9,18H,1-4,6H2,(H,14,21)(H,19,20).
What are the key properties of 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).