5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid

C16H11F3N2O5 — CID 88979428

IUPAC5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OC2=NO[C@H](c3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C16H11F3N2O5/c17-16(18,19)25-11-3-1-9(2-4-11)13-6-14(21-26-13)24-12-5-10(15(22)23)7-20-8-12/h1-5,7-8,13H,6H2,(H,22,23)/t13-/m0/s1
InChIKeyLTXVIKOPJMEWAE-ZDUSSCGKSA-N
MW368.27 g/mol
LogP3.53
Rot. Bonds4

About 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid

5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 88979428) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid
PubChem CID88979428
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Name5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OC2=NO[C@H](c3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C16H11F3N2O5/c17-16(18,19)25-11-3-1-9(2-4-11)13-6-14(21-26-13)24-12-5-10(15(22)23)7-20-8-12/h1-5,7-8,13H,6H2,(H,22,23)/t13-/m0/s1
InChIKeyLTXVIKOPJMEWAE-ZDUSSCGKSA-N
XLogP3.53
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid (CID 88979428) is 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OC2=NO[C@H](c3ccc(OC(F)(F)F)cc3)C2)c1.
What is the InChIKey of 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid?
The InChIKey is LTXVIKOPJMEWAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c17-16(18,19)25-11-3-1-9(2-4-11)13-6-14(21-26-13)24-12-5-10(15(22)23)7-20-8-12/h1-5,7-8,13H,6H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid?
5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 88979428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).