3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide

C23H16Cl2FN3O — CID 627777

IUPAC3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1/C(=N/c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C23H16Cl2FN3O/c1-14-20(22(29-30-14)21-18(24)8-5-9-19(21)25)23(27-16-6-3-2-4-7-16)28-17-12-10-15(26)11-13-17/h2-13H,1H3,(H,27,28)
InChIKeyIORGOIYIWQKHKR-UHFFFAOYSA-N
MW440.31 g/mol
LogP7.29
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide

3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide (PubChem CID 627777) has the molecular formula C23H16Cl2FN3O and a molecular weight of 440.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide
PubChem CID627777
Molecular FormulaC23H16Cl2FN3O
Molecular Weight440.31 g/mol
Exact Mass439.07
IUPAC Name3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1/C(=N/c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C23H16Cl2FN3O/c1-14-20(22(29-30-14)21-18(24)8-5-9-19(21)25)23(27-16-6-3-2-4-7-16)28-17-12-10-15(26)11-13-17/h2-13H,1H3,(H,27,28)
InChIKeyIORGOIYIWQKHKR-UHFFFAOYSA-N
XLogP7.29
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 57.29
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'}

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Related Compounds

3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1369580
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 2811851
3-(2-chloro-6-fluorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9209306
3-(2-chloro-6-fluorophenyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60535659

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide (CID 627777) is 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide is Cc1onc(-c2c(Cl)cccc2Cl)c1/C(=N/c1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide?
The InChIKey is IORGOIYIWQKHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O/c1-14-20(22(29-30-14)21-18(24)8-5-9-19(21)25)23(27-16-6-3-2-4-7-16)28-17-12-10-15(26)11-13-17/h2-13H,1H3,(H,27,28).
What are the key properties of 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide?
3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide has a molecular weight of 440.31 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide is sourced from PubChem (CID 627777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).