3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one

C16H17ClF2N2O2 — CID 135371039

IUPAC3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H17ClF2N2O2/c17-13-4-2-1-3-12(13)9-14-20-23-15(22)21(14)10-11-5-7-16(18,19)8-6-11/h1-4,11H,5-10H2
InChIKeyHPSLLUGZXKNDAJ-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.91
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one

3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135371039) has the molecular formula C16H17ClF2N2O2 and a molecular weight of 342.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135371039
Molecular FormulaC16H17ClF2N2O2
Molecular Weight342.77 g/mol
Exact Mass342.09
IUPAC Name3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H17ClF2N2O2/c17-13-4-2-1-3-12(13)9-14-20-23-15(22)21(14)10-11-5-7-16(18,19)8-6-11/h1-4,11H,5-10H2
InChIKeyHPSLLUGZXKNDAJ-UHFFFAOYSA-N
XLogP3.91
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one (CID 135371039) is 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccccc2Cl)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is HPSLLUGZXKNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O2/c17-13-4-2-1-3-12(13)9-14-20-23-15(22)21(14)10-11-5-7-16(18,19)8-6-11/h1-4,11H,5-10H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 342.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135371039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).