4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C20H21F2N3O3 — CID 86903915

IUPAC4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(Cc1c(F)cccc1F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C20H21F2N3O3/c1-2-24(13-16-17(21)9-6-10-18(16)22)11-15(26)12-25-19(23-28-20(25)27)14-7-4-3-5-8-14/h3-10,15,26H,2,11-13H2,1H3
InChIKeyLVPKPXKMBWXXII-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.66
Rot. Bonds8

About 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903915) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903915
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(Cc1c(F)cccc1F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C20H21F2N3O3/c1-2-24(13-16-17(21)9-6-10-18(16)22)11-15(26)12-25-19(23-28-20(25)27)14-7-4-3-5-8-14/h3-10,15,26H,2,11-13H2,1H3
InChIKeyLVPKPXKMBWXXII-UHFFFAOYSA-N
XLogP2.66
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[(3-Fluorophenyl)methyl]-6-methyl-3-(3-methylphenyl)-1,2,4-oxadiazin-5-one
CID 132466103
4-Benzyl-3-(4-fluorophenyl)-6,6-dimethyl-1,2,4-oxadiazin-5-one
CID 132466161
3-Benzyl-4-[(2-fluorophenyl)methyl]-6-methyl-1,2,4-oxadiazin-5-one
CID 132466430
3-(2-fluorophenyl)-6-methyl-4-[(E)-3-phenylprop-2-enyl]-1,2,4-oxadiazin-5-one
CID 132468297
3-(2-Fluorophenyl)-6-methyl-4-[(2-methylphenyl)methyl]-1,2,4-oxadiazin-5-one
CID 132469377
3-(2-Fluorophenyl)-6-methyl-4-[(4-methylphenyl)methyl]-1,2,4-oxadiazin-5-one
CID 132469863
3-(2-Fluorophenyl)-4-[(2-fluorophenyl)methyl]-6-methyl-1,2,4-oxadiazin-5-one
CID 132470290
4-Benzyl-3-(2-fluorophenyl)-6-methyl-1,2,4-oxadiazin-5-one
CID 132470685
3-(2-Fluorophenyl)-4-[(3-fluorophenyl)methyl]-6-methyl-1,2,4-oxadiazin-5-one
CID 58485397
tert-butyl 4-[(E)-C-(2,5-difluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 59252321
tert-butyl 4-[C-(2,5-difluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 72262021
4-{(2,5-Difluoro-phenyl)-[(E)-hydroxyimino]-methyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 86640228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903915) is 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CCN(Cc1c(F)cccc1F)CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is LVPKPXKMBWXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-2-24(13-16-17(21)9-6-10-18(16)22)11-15(26)12-25-19(23-28-20(25)27)14-7-4-3-5-8-14/h3-10,15,26H,2,11-13H2,1H3.
What are the key properties of 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 389.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).