N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide

C21H18Cl3F3N2O2 — CID 90216846

IUPACN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl
InChIInChI=1S/C21H18Cl3F3N2O2/c1-11(2)19(30)28-18(15-5-3-4-6-16(15)24)17-10-20(31-29-17,21(25,26)27)12-7-13(22)9-14(23)8-12/h3-9,11,18H,10H2,1-2H3,(H,28,30)
InChIKeyINVJPTGUEFINHY-UHFFFAOYSA-N
MW493.74 g/mol
LogP6.69
Rot. Bonds5

About N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide

N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide (PubChem CID 90216846) has the molecular formula C21H18Cl3F3N2O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
PubChem CID90216846
Molecular FormulaC21H18Cl3F3N2O2
Molecular Weight493.74 g/mol
Exact Mass492.04
IUPAC NameN-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl
InChIInChI=1S/C21H18Cl3F3N2O2/c1-11(2)19(30)28-18(15-5-3-4-6-16(15)24)17-10-20(31-29-17,21(25,26)27)12-7-13(22)9-14(23)8-12/h3-9,11,18H,10H2,1-2H3,(H,28,30)
InChIKeyINVJPTGUEFINHY-UHFFFAOYSA-N
XLogP6.69
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide (CID 90216846) is N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NC(C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)c1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide?
The InChIKey is INVJPTGUEFINHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2O2/c1-11(2)19(30)28-18(15-5-3-4-6-16(15)24)17-10-20(31-29-17,21(25,26)27)12-7-13(22)9-14(23)8-12/h3-9,11,18H,10H2,1-2H3,(H,28,30).
What are the key properties of N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide?
N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide has a molecular weight of 493.74 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 90216846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).