4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C20H22FN3O3 — CID 146125621

IUPAC4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,15-9-6-10-16(21)11-15)22-12-17(25)13-24-18(23-27-19(24)26)14-7-4-3-5-8-14/h3-11,17,22,25H,12-13H2,1-2H3
InChIKeyXEJJDJWNOMPTOS-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.53
Rot. Bonds7

About 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 146125621) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID146125621
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,15-9-6-10-16(21)11-15)22-12-17(25)13-24-18(23-27-19(24)26)14-7-4-3-5-8-14/h3-11,17,22,25H,12-13H2,1-2H3
InChIKeyXEJJDJWNOMPTOS-UHFFFAOYSA-N
XLogP2.53
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903786
4-[2-Hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903790
4-[3-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903865
4-[3-[(2,6-Difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903915
4-[3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903929
4-[3-[Cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86949538
4-[2-Hydroxy-3-[methyl(3,3,3-trifluoropropyl)amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111249
4-[3-[2,2-Difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111265
4-[3-[2,2-Difluoroethyl(propan-2-yl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 112334286
4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 167958101
4-[3-(Tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one
CID 85330860
4-[3-(tert-butylamino)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-one
CID 10155066

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 146125621) is 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1.
What is the InChIKey of 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is XEJJDJWNOMPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-20(2,15-9-6-10-16(21)11-15)22-12-17(25)13-24-18(23-27-19(24)26)14-7-4-3-5-8-14/h3-11,17,22,25H,12-13H2,1-2H3.
What are the key properties of 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 371.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146125621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).