[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

C24H22ClF2N3O5 — CID 118020815

IUPAC[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(C(F)(F)C(O)C4(c5ccc(Cl)cc5)CC4)n3)cc2)C1
InChIInChI=1S/C24H22ClF2N3O5/c25-17-7-5-16(6-8-17)23(9-10-23)20(31)24(26,27)21-28-19(29-35-21)15-3-1-14(2-4-15)11-30-12-18(13-30)34-22(32)33/h1-8,18,20,31H,9-13H2,(H,32,33)
InChIKeyAGGSWASJNNMSGC-UHFFFAOYSA-N
MW505.91 g/mol
LogP4.45
Rot. Bonds8

About [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118020815) has the molecular formula C24H22ClF2N3O5 and a molecular weight of 505.91 g/mol. Its IUPAC name is [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
PubChem CID118020815
Molecular FormulaC24H22ClF2N3O5
Molecular Weight505.91 g/mol
Exact Mass505.12
IUPAC Name[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(C(F)(F)C(O)C4(c5ccc(Cl)cc5)CC4)n3)cc2)C1
InChIInChI=1S/C24H22ClF2N3O5/c25-17-7-5-16(6-8-17)23(9-10-23)20(31)24(26,27)21-28-19(29-35-21)15-3-1-14(2-4-15)11-30-12-18(13-30)34-22(32)33/h1-8,18,20,31H,9-13H2,(H,32,33)
InChIKeyAGGSWASJNNMSGC-UHFFFAOYSA-N
XLogP4.45
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020805
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
[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
[1-[[4-[5-[2-[1-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020746
[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020772
1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486
2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 159412298
[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450345
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327739
[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate
CID 68524900
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (CID 118020815) is [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is O=C(O)OC1CN(Cc2ccc(-c3noc(C(F)(F)C(O)C4(c5ccc(Cl)cc5)CC4)n3)cc2)C1.
What is the InChIKey of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The InChIKey is AGGSWASJNNMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O5/c25-17-7-5-16(6-8-17)23(9-10-23)20(31)24(26,27)21-28-19(29-35-21)15-3-1-14(2-4-15)11-30-12-18(13-30)34-22(32)33/h1-8,18,20,31H,9-13H2,(H,32,33).
What are the key properties of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 505.91 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118020815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).