N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide

C23H23Cl2F3N2O2 — CID 53373073

IUPACN-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCCCCNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C
InChIInChI=1S/C23H23Cl2F3N2O2/c1-4-5-8-29-21(31)19-7-6-15(9-14(19)2)20-13-22(23(26,27)28,32-30(20)3)16-10-17(24)12-18(25)11-16/h6-7,9-13H,4-5,8H2,1-3H3,(H,29,31)
InChIKeyNIEJRFQFGNXWPX-UHFFFAOYSA-N
MW487.35 g/mol
LogP6.51
Rot. Bonds6

About N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide

N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 53373073) has the molecular formula C23H23Cl2F3N2O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide
PubChem CID53373073
Molecular FormulaC23H23Cl2F3N2O2
Molecular Weight487.35 g/mol
Exact Mass486.11
IUPAC NameN-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCCCCNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C
InChIInChI=1S/C23H23Cl2F3N2O2/c1-4-5-8-29-21(31)19-7-6-15(9-14(19)2)20-13-22(23(26,27)28,32-30(20)3)16-10-17(24)12-18(25)11-16/h6-7,9-13H,4-5,8H2,1-3H3,(H,29,31)
InChIKeyNIEJRFQFGNXWPX-UHFFFAOYSA-N
XLogP6.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide (CID 53373073) is N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide is CCCCNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)cc1C.
What is the InChIKey of N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide?
The InChIKey is NIEJRFQFGNXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O2/c1-4-5-8-29-21(31)19-7-6-15(9-14(19)2)20-13-22(23(26,27)28,32-30(20)3)16-10-17(24)12-18(25)11-16/h6-7,9-13H,4-5,8H2,1-3H3,(H,29,31).
What are the key properties of N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide?
N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 487.35 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 53373073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).