3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide

C20H19F3N6O4 — CID 174702584

IUPAC3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide
SMILESCOCc1coc(Cn2ncc(N3C(C(N)=O)=C(c4cccc(C(F)(F)F)c4)OC3C)n2)n1
InChIInChI=1S/C20H19F3N6O4/c1-11-29(15-7-25-28(27-15)8-16-26-14(9-31-2)10-32-16)17(19(24)30)18(33-11)12-4-3-5-13(6-12)20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,30)
InChIKeyPOQHNJSVFAMTGC-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.52
Rot. Bonds7

About 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide

3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide (PubChem CID 174702584) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide
PubChem CID174702584
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide
SMILESCOCc1coc(Cn2ncc(N3C(C(N)=O)=C(c4cccc(C(F)(F)F)c4)OC3C)n2)n1
InChIInChI=1S/C20H19F3N6O4/c1-11-29(15-7-25-28(27-15)8-16-26-14(9-31-2)10-32-16)17(19(24)30)18(33-11)12-4-3-5-13(6-12)20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,30)
InChIKeyPOQHNJSVFAMTGC-UHFFFAOYSA-N
XLogP2.52
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide?
The IUPAC name of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide (CID 174702584) is 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide?
The canonical SMILES for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide is COCc1coc(Cn2ncc(N3C(C(N)=O)=C(c4cccc(C(F)(F)F)c4)OC3C)n2)n1.
What is the InChIKey of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide?
The InChIKey is POQHNJSVFAMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-11-29(15-7-25-28(27-15)8-16-26-14(9-31-2)10-32-16)17(19(24)30)18(33-11)12-4-3-5-13(6-12)20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,30).
What are the key properties of 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide?
3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(methoxymethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-2H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174702584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).