N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide

C22H21Cl3FN3O2 — CID 58079754

IUPACN-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
SMILESCCNC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1
InChIInChI=1S/C22H21Cl3FN3O2/c1-3-27-20(30)29-11-22(26,12-29)14-6-4-13(5-7-14)18-10-21(2,31-28-18)15-8-16(23)19(25)17(24)9-15/h4-9H,3,10-12H2,1-2H3,(H,27,30)
InChIKeyLIJRVGUVJBEAMU-UHFFFAOYSA-N
MW484.79 g/mol
LogP5.90
Rot. Bonds4

About N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide

N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (PubChem CID 58079754) has the molecular formula C22H21Cl3FN3O2 and a molecular weight of 484.79 g/mol. Its IUPAC name is N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
PubChem CID58079754
Molecular FormulaC22H21Cl3FN3O2
Molecular Weight484.79 g/mol
Exact Mass483.07
IUPAC NameN-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
SMILESCCNC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1
InChIInChI=1S/C22H21Cl3FN3O2/c1-3-27-20(30)29-11-22(26,12-29)14-6-4-13(5-7-14)18-10-21(2,31-28-18)15-8-16(23)19(25)17(24)9-15/h4-9H,3,10-12H2,1-2H3,(H,27,30)
InChIKeyLIJRVGUVJBEAMU-UHFFFAOYSA-N
XLogP5.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide 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 N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (CID 58079754) is N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is CCNC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1.
What is the InChIKey of N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
The InChIKey is LIJRVGUVJBEAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN3O2/c1-3-27-20(30)29-11-22(26,12-29)14-6-4-13(5-7-14)18-10-21(2,31-28-18)15-8-16(23)19(25)17(24)9-15/h4-9H,3,10-12H2,1-2H3,(H,27,30).
What are the key properties of N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?
N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 484.79 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 58079754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).