3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

C19H18F3N3O5 — CID 3056158

IUPAC3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3cccc(C(F)(F)F)c3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C19H18F3N3O5/c1-27-14-7-11(8-15(28-2)16(14)29-3)17-24-25(18(26)30-17)10-23-13-6-4-5-12(9-13)19(20,21)22/h4-9,23H,10H2,1-3H3
InChIKeyKOGHZFOSLOJCDG-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.62
Rot. Bonds7

About 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 3056158) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID3056158
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3cccc(C(F)(F)F)c3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C19H18F3N3O5/c1-27-14-7-11(8-15(28-2)16(14)29-3)17-24-25(18(26)30-17)10-23-13-6-4-5-12(9-13)19(20,21)22/h4-9,23H,10H2,1-3H3
InChIKeyKOGHZFOSLOJCDG-UHFFFAOYSA-N
XLogP3.62
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 3056158) is 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is COc1cc(-c2nn(CNc3cccc(C(F)(F)F)c3)c(=O)o2)cc(OC)c1OC.
What is the InChIKey of 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is KOGHZFOSLOJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c1-27-14-7-11(8-15(28-2)16(14)29-3)17-24-25(18(26)30-17)10-23-13-6-4-5-12(9-13)19(20,21)22/h4-9,23H,10H2,1-3H3.
What are the key properties of 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 425.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)anilino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3056158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).