4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H24FN3O3 — CID 86949538

IUPAC4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN(CCc1cccc(F)c1)C1CC1
InChIInChI=1S/C22H24FN3O3/c23-18-8-4-5-16(13-18)11-12-25(19-9-10-19)14-20(27)15-26-21(24-29-22(26)28)17-6-2-1-3-7-17/h1-8,13,19-20,27H,9-12,14-15H2
InChIKeyJKMPHCXSLYTUJS-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.71
Rot. Bonds9

About 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86949538) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86949538
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN(CCc1cccc(F)c1)C1CC1
InChIInChI=1S/C22H24FN3O3/c23-18-8-4-5-16(13-18)11-12-25(19-9-10-19)14-20(27)15-26-21(24-29-22(26)28)17-6-2-1-3-7-17/h1-8,13,19-20,27H,9-12,14-15H2
InChIKeyJKMPHCXSLYTUJS-UHFFFAOYSA-N
XLogP2.71
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
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-[2-Hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903897
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-[2-Hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86952545
4-[3-[3,3-Bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86967237
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-[2-(3-Fluorophenyl)propan-2-ylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 146125621

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86949538) is 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN(CCc1cccc(F)c1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is JKMPHCXSLYTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-8-4-5-16(13-18)11-12-25(19-9-10-19)14-20(27)15-26-21(24-29-22(26)28)17-6-2-1-3-7-17/h1-8,13,19-20,27H,9-12,14-15H2.
What are the key properties of 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 397.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).