2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid

C14H15F3N2O6S — CID 90725609

IUPAC2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid
SMILESO=C(O)CONC1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H15F3N2O6S/c15-14(16,17)25-11-1-3-12(4-2-11)26(22,23)19-7-5-10(6-8-19)18-24-9-13(20)21/h1-5,18H,6-9H2,(H,20,21)
InChIKeyCVDHWDRWXLGCIL-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.47
Rot. Bonds7

About 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid

2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid (PubChem CID 90725609) has the molecular formula C14H15F3N2O6S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid
PubChem CID90725609
Molecular FormulaC14H15F3N2O6S
Molecular Weight396.34 g/mol
Exact Mass396.06
IUPAC Name2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid
SMILESO=C(O)CONC1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H15F3N2O6S/c15-14(16,17)25-11-1-3-12(4-2-11)26(22,23)19-7-5-10(6-8-19)18-24-9-13(20)21/h1-5,18H,6-9H2,(H,20,21)
InChIKeyCVDHWDRWXLGCIL-UHFFFAOYSA-N
XLogP1.47
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid?
The IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid (CID 90725609) is 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid is O=C(O)CONC1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid?
The InChIKey is CVDHWDRWXLGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O6S/c15-14(16,17)25-11-1-3-12(4-2-11)26(22,23)19-7-5-10(6-8-19)18-24-9-13(20)21/h1-5,18H,6-9H2,(H,20,21).
What are the key properties of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid?
2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid has a molecular weight of 396.34 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetic acid is sourced from PubChem (CID 90725609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).