4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C17H17F6N3O3 — CID 86967237

IUPAC4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C17H17F6N3O3/c18-16(19,20)15(17(21,22)23)6-7-25(10-15)8-12(27)9-26-13(24-29-14(26)28)11-4-2-1-3-5-11/h1-5,12,27H,6-10H2
InChIKeyGUEIMILQSKFCGG-UHFFFAOYSA-N
MW425.33 g/mol
LogP2.68
Rot. Bonds5

About 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86967237) has the molecular formula C17H17F6N3O3 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86967237
Molecular FormulaC17H17F6N3O3
Molecular Weight425.33 g/mol
Exact Mass425.12
IUPAC Name4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C17H17F6N3O3/c18-16(19,20)15(17(21,22)23)6-7-25(10-15)8-12(27)9-26-13(24-29-14(26)28)11-4-2-1-3-5-11/h1-5,12,27H,6-10H2
InChIKeyGUEIMILQSKFCGG-UHFFFAOYSA-N
XLogP2.68
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 131965408
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-[Cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86949538
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-[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-(2-Hydroxy-3-pyrrolidin-1-ylpropyl)-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one
CID 85330843

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86967237) is 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is GUEIMILQSKFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O3/c18-16(19,20)15(17(21,22)23)6-7-25(10-15)8-12(27)9-26-13(24-29-14(26)28)11-4-2-1-3-5-11/h1-5,12,27H,6-10H2.
What are the key properties of 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 425.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86967237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).