1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C26H26FN3O3 — CID 66692814

IUPAC1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(C=CC4(c5ccc(F)cc5)CCCC4)n3)cc2)C1
InChIInChI=1S/C26H26FN3O3/c27-22-9-7-21(8-10-22)26(12-1-2-13-26)14-11-23-28-24(29-33-23)19-5-3-18(4-6-19)15-30-16-20(17-30)25(31)32/h3-11,14,20H,1-2,12-13,15-17H2,(H,31,32)
InChIKeyGAPGTZPWIQDQPM-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.92
Rot. Bonds7

About 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 66692814) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID66692814
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(C=CC4(c5ccc(F)cc5)CCCC4)n3)cc2)C1
InChIInChI=1S/C26H26FN3O3/c27-22-9-7-21(8-10-22)26(12-1-2-13-26)14-11-23-28-24(29-33-23)19-5-3-18(4-6-19)15-30-16-20(17-30)25(31)32/h3-11,14,20H,1-2,12-13,15-17H2,(H,31,32)
InChIKeyGAPGTZPWIQDQPM-UHFFFAOYSA-N
XLogP4.92
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[5-[2-[1-(2-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692432
[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020915
(3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 66692861
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
1-[[4-[5-[2-(1-methyl-2-oxo-3-phenylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 56645000
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 140570713
1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67168424

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 66692814) is 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(C=CC4(c5ccc(F)cc5)CCCC4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GAPGTZPWIQDQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-22-9-7-21(8-10-22)26(12-1-2-13-26)14-11-23-28-24(29-33-23)19-5-3-18(4-6-19)15-30-16-20(17-30)25(31)32/h3-11,14,20H,1-2,12-13,15-17H2,(H,31,32).
What are the key properties of 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[2-[1-(4-fluorophenyl)cyclopentyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66692814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).