5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole

C22H22F3N3O3 — CID 91915157

IUPAC5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESCOCc1nc(-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)no1
InChIInChI=1S/C22H22F3N3O3/c1-29-14-20-26-21(27-31-20)16-4-8-18(9-5-16)30-19-10-11-28(13-19)12-15-2-6-17(7-3-15)22(23,24)25/h2-9,19H,10-14H2,1H3
InChIKeyWFEREYRAFWNHFM-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.56
Rot. Bonds7

About 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole

5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (PubChem CID 91915157) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
PubChem CID91915157
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESCOCc1nc(-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)no1
InChIInChI=1S/C22H22F3N3O3/c1-29-14-20-26-21(27-31-20)16-4-8-18(9-5-16)30-19-10-11-28(13-19)12-15-2-6-17(7-3-15)22(23,24)25/h2-9,19H,10-14H2,1H3
InChIKeyWFEREYRAFWNHFM-UHFFFAOYSA-N
XLogP4.56
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (CID 91915157) is 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is COCc1nc(-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)no1.
What is the InChIKey of 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The InChIKey is WFEREYRAFWNHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-29-14-20-26-21(27-31-20)16-4-8-18(9-5-16)30-19-10-11-28(13-19)12-15-2-6-17(7-3-15)22(23,24)25/h2-9,19H,10-14H2,1H3.
What are the key properties of 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole has a molecular weight of 433.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-3-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91915157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).