methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate

C19H16F3N3O6 — CID 88979581

IUPACmethyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(OC2=NO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C19H16F3N3O6/c1-28-17(26)10-24-18(27)14-7-6-13(9-23-14)29-16-8-15(31-25-16)11-2-4-12(5-3-11)30-19(20,21)22/h2-7,9,15H,8,10H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyQCLXSWVJCFJFRR-OAHLLOKOSA-N
MW439.35 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate

methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate (PubChem CID 88979581) has the molecular formula C19H16F3N3O6 and a molecular weight of 439.35 g/mol. Its IUPAC name is methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate
PubChem CID88979581
Molecular FormulaC19H16F3N3O6
Molecular Weight439.35 g/mol
Exact Mass439.10
IUPAC Namemethyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(OC2=NO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C19H16F3N3O6/c1-28-17(26)10-24-18(27)14-7-6-13(9-23-14)29-16-8-15(31-25-16)11-2-4-12(5-3-11)30-19(20,21)22/h2-7,9,15H,8,10H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyQCLXSWVJCFJFRR-OAHLLOKOSA-N
XLogP2.74
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate (CID 88979581) is methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccc(OC2=NO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)cn1.
What is the InChIKey of methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate?
The InChIKey is QCLXSWVJCFJFRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16F3N3O6/c1-28-17(26)10-24-18(27)14-7-6-13(9-23-14)29-16-8-15(31-25-16)11-2-4-12(5-3-11)30-19(20,21)22/h2-7,9,15H,8,10H2,1H3,(H,24,27)/t15-/m1/s1.
What are the key properties of methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate?
methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate has a molecular weight of 439.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 88979581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).