N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide

C22H19Cl3F3N3O2 — CID 66549234

IUPACN,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESCN(C)C(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H19Cl3F3N3O2/c1-30(2)20(32)13-10-31(11-13)15-5-3-12(4-6-15)18-9-21(33-29-18,22(26,27)28)14-7-16(23)19(25)17(24)8-14/h3-8,13H,9-11H2,1-2H3
InChIKeySUNHPKXSGUMJHO-UHFFFAOYSA-N
MW520.77 g/mol
LogP5.75
Rot. Bonds4

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

N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (PubChem CID 66549234) has the molecular formula C22H19Cl3F3N3O2 and a molecular weight of 520.77 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
PubChem CID66549234
Molecular FormulaC22H19Cl3F3N3O2
Molecular Weight520.77 g/mol
Exact Mass519.05
IUPAC NameN,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide
SMILESCN(C)C(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H19Cl3F3N3O2/c1-30(2)20(32)13-10-31(11-13)15-5-3-12(4-6-15)18-9-21(33-29-18,22(26,27)28)14-7-16(23)19(25)17(24)8-14/h3-8,13H,9-11H2,1-2H3
InChIKeySUNHPKXSGUMJHO-UHFFFAOYSA-N
XLogP5.75
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide (CID 66549234) is N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is CN(C)C(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is SUNHPKXSGUMJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F3N3O2/c1-30(2)20(32)13-10-31(11-13)15-5-3-12(4-6-15)18-9-21(33-29-18,22(26,27)28)14-7-16(23)19(25)17(24)8-14/h3-8,13H,9-11H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide?
N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 520.77 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 66549234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).