4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide

C22H22Cl2F3N3O — CID 46832692

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide
SMILESCCCN/C(=N\C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H22Cl2F3N3O/c1-4-7-29-20(28-3)18-6-5-14(8-13(18)2)19-12-21(31-30-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,4,7,12H2,1-3H3,(H,28,29)
InChIKeyBXVPMKMRPSESKO-UHFFFAOYSA-N
MW472.34 g/mol
LogP6.26
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide (PubChem CID 46832692) has the molecular formula C22H22Cl2F3N3O and a molecular weight of 472.34 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide
PubChem CID46832692
Molecular FormulaC22H22Cl2F3N3O
Molecular Weight472.34 g/mol
Exact Mass471.11
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide
SMILESCCCN/C(=N\C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H22Cl2F3N3O/c1-4-7-29-20(28-3)18-6-5-14(8-13(18)2)19-12-21(31-30-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,4,7,12H2,1-3H3,(H,28,29)
InChIKeyBXVPMKMRPSESKO-UHFFFAOYSA-N
XLogP6.26
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide 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-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide (CID 46832692) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide is CCCN/C(=N\C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide?
The InChIKey is BXVPMKMRPSESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3O/c1-4-7-29-20(28-3)18-6-5-14(8-13(18)2)19-12-21(31-30-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,4,7,12H2,1-3H3,(H,28,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide has a molecular weight of 472.34 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide is sourced from PubChem (CID 46832692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).