N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide

C24H16Cl2F4N2O2 — CID 23634396

IUPACN-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide
SMILESO=C(NCc1ccccc1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C24H16Cl2F4N2O2/c25-17-9-16(10-18(26)11-17)23(24(28,29)30)12-21(32-34-23)15-6-7-19(20(27)8-15)22(33)31-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,31,33)
InChIKeyULPBXMBCSPVTNB-UHFFFAOYSA-N
MW511.30 g/mol
LogP6.64
Rot. Bonds5

About N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide

N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide (PubChem CID 23634396) has the molecular formula C24H16Cl2F4N2O2 and a molecular weight of 511.30 g/mol. Its IUPAC name is N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide
PubChem CID23634396
Molecular FormulaC24H16Cl2F4N2O2
Molecular Weight511.30 g/mol
Exact Mass510.05
IUPAC NameN-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide
SMILESO=C(NCc1ccccc1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C24H16Cl2F4N2O2/c25-17-9-16(10-18(26)11-17)23(24(28,29)30)12-21(32-34-23)15-6-7-19(20(27)8-15)22(33)31-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,31,33)
InChIKeyULPBXMBCSPVTNB-UHFFFAOYSA-N
XLogP6.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.30
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
4-[(5S)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 71529307
Fluxametamide
CID 137159471
Umifoxolaner
CID 122609622
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide?
The IUPAC name of N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide (CID 23634396) is N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide is O=C(NCc1ccccc1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F.
What is the InChIKey of N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide?
The InChIKey is ULPBXMBCSPVTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N2O2/c25-17-9-16(10-18(26)11-17)23(24(28,29)30)12-21(32-34-23)15-6-7-19(20(27)8-15)22(33)31-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,31,33).
What are the key properties of N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide?
N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide has a molecular weight of 511.30 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 23634396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).