1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

C24H27F3N4O4 — CID 22064257

IUPAC1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(OCC(O)CN2CCN(Cc3noc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C24H27F3N4O4/c1-33-20-5-7-21(8-6-20)34-16-19(32)14-30-9-11-31(12-10-30)15-22-28-23(35-29-22)17-3-2-4-18(13-17)24(25,26)27/h2-8,13,19,32H,9-12,14-16H2,1H3
InChIKeyRWSGMHHCXDIKKP-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.32
Rot. Bonds9

About 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 22064257) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID22064257
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(OCC(O)CN2CCN(Cc3noc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C24H27F3N4O4/c1-33-20-5-7-21(8-6-20)34-16-19(32)14-30-9-11-31(12-10-30)15-22-28-23(35-29-22)17-3-2-4-18(13-17)24(25,26)27/h2-8,13,19,32H,9-12,14-16H2,1H3
InChIKeyRWSGMHHCXDIKKP-UHFFFAOYSA-N
XLogP3.32
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
1-pyrrolidin-1-yl-3-[4-[3-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 21396081
1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 22064195
3-[(3-methoxyphenoxy)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42880243
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 68856064
2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
CID 42879730
(2R)-1-[4-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10323032
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (CID 22064257) is 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is COc1ccc(OCC(O)CN2CCN(Cc3noc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is RWSGMHHCXDIKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-33-20-5-7-21(8-6-20)34-16-19(32)14-30-9-11-31(12-10-30)15-22-28-23(35-29-22)17-3-2-4-18(13-17)24(25,26)27/h2-8,13,19,32H,9-12,14-16H2,1H3.
What are the key properties of 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 492.50 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 22064257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).