4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

C20H20F3N3O3 — CID 86903790

IUPAC4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(Cc1ccccc1C(F)(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C20H20F3N3O3/c1-25(11-15-9-5-6-10-17(15)20(21,22)23)12-16(27)13-26-18(24-29-19(26)28)14-7-3-2-4-8-14/h2-10,16,27H,11-13H2,1H3
InChIKeyGUVGLCOWAPBGPE-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.02
Rot. Bonds7

About 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903790) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903790
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(Cc1ccccc1C(F)(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C20H20F3N3O3/c1-25(11-15-9-5-6-10-17(15)20(21,22)23)12-16(27)13-26-18(24-29-19(26)28)14-7-3-2-4-8-14/h2-10,16,27H,11-13H2,1H3
InChIKeyGUVGLCOWAPBGPE-UHFFFAOYSA-N
XLogP3.02
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903790) is 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is CN(Cc1ccccc1C(F)(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is GUVGLCOWAPBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-25(11-15-9-5-6-10-17(15)20(21,22)23)12-16(27)13-26-18(24-29-19(26)28)14-7-3-2-4-8-14/h2-10,16,27H,11-13H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 407.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).