3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid

C11H12F3N3O4 — CID 104743648

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)Nc1cccnc1C(=O)O
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-5-4-16-10(20)17-7-2-1-3-15-8(7)9(18)19/h1-3H,4-6H2,(H,18,19)(H2,16,17,20)
InChIKeyYYUVKMXYDLENHS-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.48
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid (PubChem CID 104743648) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid
PubChem CID104743648
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)Nc1cccnc1C(=O)O
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-5-4-16-10(20)17-7-2-1-3-15-8(7)9(18)19/h1-3H,4-6H2,(H,18,19)(H2,16,17,20)
InChIKeyYYUVKMXYDLENHS-UHFFFAOYSA-N
XLogP1.48
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743655
3-(2-pyridin-2-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743183
3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743387
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447890
1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112971460
2,6-dihydroxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 103890229
3-(1-methoxybutan-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447920
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 104743674
3-(dimethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104740545
3-[[2-(2-fluorophenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740235
3-[(2,4-difluorophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104740538

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid (CID 104743648) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid is O=C(NCCOCC(F)(F)F)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid?
The InChIKey is YYUVKMXYDLENHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-5-4-16-10(20)17-7-2-1-3-15-8(7)9(18)19/h1-3H,4-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104743648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).