4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

C15H17F3N2O5 — CID 120542907

IUPAC4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)9-25-11-3-1-2-10(20-11)12(21)19-8-14(13(22)23)4-6-24-7-5-14/h1-3H,4-9H2,(H,19,21)(H,22,23)
InChIKeyJTXGVYXCMSHOSR-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.63
Rot. Bonds6

About 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542907) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542907
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)9-25-11-3-1-2-10(20-11)12(21)19-8-14(13(22)23)4-6-24-7-5-14/h1-3H,4-9H2,(H,19,21)(H,22,23)
InChIKeyJTXGVYXCMSHOSR-UHFFFAOYSA-N
XLogP1.63
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(6-fluoropyridine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115496541
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668
3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
CID 120537132
2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120700736
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542681
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107517226
4-[[(6-oxo-1H-pyrazine-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438340
4-[[(2-amino-1,3-thiazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439957

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542907) is 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cccc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JTXGVYXCMSHOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c16-15(17,18)9-25-11-3-1-2-10(20-11)12(21)19-8-14(13(22)23)4-6-24-7-5-14/h1-3H,4-9H2,(H,19,21)(H,22,23).
What are the key properties of 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 362.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).