4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C13H18F3N3O4 — CID 122024195

IUPAC4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H18F3N3O4/c14-13(15,16)6-19-7-18(5-10(19)20)12(23)17-9-3-1-8(2-4-9)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22)
InChIKeyIALDNOVPMVHUQL-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.00
Rot. Bonds3

About 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024195) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024195
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Name4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H18F3N3O4/c14-13(15,16)6-19-7-18(5-10(19)20)12(23)17-9-3-1-8(2-4-9)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22)
InChIKeyIALDNOVPMVHUQL-UHFFFAOYSA-N
XLogP1.00
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024195) is 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IALDNOVPMVHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c14-13(15,16)6-19-7-18(5-10(19)20)12(23)17-9-3-1-8(2-4-9)11(21)22/h8-9H,1-7H2,(H,17,23)(H,21,22).
What are the key properties of 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).