1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid

C17H22FN3O4 — CID 68555685

IUPAC1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-17(16(24)25)7-5-10(6-8-17)11-3-4-13(12(18)9-11)20-14(22)15(23)21-19/h3-4,9-10H,2,5-8,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyVESIPWRUBZYDEC-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.89
Rot. Bonds4

About 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid

1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 68555685) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid
PubChem CID68555685
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-17(16(24)25)7-5-10(6-8-17)11-3-4-13(12(18)9-11)20-14(22)15(23)21-19/h3-4,9-10H,2,5-8,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyVESIPWRUBZYDEC-UHFFFAOYSA-N
XLogP1.89
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid (CID 68555685) is 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1.
What is the InChIKey of 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is VESIPWRUBZYDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-17(16(24)25)7-5-10(6-8-17)11-3-4-13(12(18)9-11)20-14(22)15(23)21-19/h3-4,9-10H,2,5-8,19H2,1H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid?
1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68555685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).