[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol

C22H23F2N3O2 — CID 126803762

IUPAC[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(-c2noc(CN3CCC(CO)(Cc4ccc(F)cc4)C3)n2)ccc1F
InChIInChI=1S/C22H23F2N3O2/c1-15-10-17(4-7-19(15)24)21-25-20(29-26-21)12-27-9-8-22(13-27,14-28)11-16-2-5-18(23)6-3-16/h2-7,10,28H,8-9,11-14H2,1H3
InChIKeyYNLLDFUGSZRZQD-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.75
Rot. Bonds6

About [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol

[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 126803762) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID126803762
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(-c2noc(CN3CCC(CO)(Cc4ccc(F)cc4)C3)n2)ccc1F
InChIInChI=1S/C22H23F2N3O2/c1-15-10-17(4-7-19(15)24)21-25-20(29-26-21)12-27-9-8-22(13-27,14-28)11-16-2-5-18(23)6-3-16/h2-7,10,28H,8-9,11-14H2,1H3
InChIKeyYNLLDFUGSZRZQD-UHFFFAOYSA-N
XLogP3.75
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161823
4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126810836
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
5-[[3-fluoro-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 171998091
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
CID 136585931
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol (CID 126803762) is [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol is Cc1cc(-c2noc(CN3CCC(CO)(Cc4ccc(F)cc4)C3)n2)ccc1F.
What is the InChIKey of [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is YNLLDFUGSZRZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-15-10-17(4-7-19(15)24)21-25-20(29-26-21)12-27-9-8-22(13-27,14-28)11-16-2-5-18(23)6-3-16/h2-7,10,28H,8-9,11-14H2,1H3.
What are the key properties of [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 399.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 126803762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).