4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C17H11ClF4N2O2 — CID 135368840

IUPAC4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H11ClF4N2O2/c18-15-11(2-1-3-13(15)17(20,21)22)9-24-14(23-26-16(24)25)8-10-4-6-12(19)7-5-10/h1-7H,8-9H2
InChIKeyMHIIOGQVTMZKDH-UHFFFAOYSA-N
MW386.73 g/mol
LogP4.29
Rot. Bonds4

About 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368840) has the molecular formula C17H11ClF4N2O2 and a molecular weight of 386.73 g/mol. Its IUPAC name is 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368840
Molecular FormulaC17H11ClF4N2O2
Molecular Weight386.73 g/mol
Exact Mass386.04
IUPAC Name4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H11ClF4N2O2/c18-15-11(2-1-3-13(15)17(20,21)22)9-24-14(23-26-16(24)25)8-10-4-6-12(19)7-5-10/h1-7H,8-9H2
InChIKeyMHIIOGQVTMZKDH-UHFFFAOYSA-N
XLogP4.29
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)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 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368840) is 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2)n1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is MHIIOGQVTMZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O2/c18-15-11(2-1-3-13(15)17(20,21)22)9-24-14(23-26-16(24)25)8-10-4-6-12(19)7-5-10/h1-7H,8-9H2.
What are the key properties of 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 386.73 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).