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

C22H21Cl2F3N2O3S — CID 25144609

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC(C)CS(C)=O
InChIInChI=1S/C22H21Cl2F3N2O3S/c1-12-6-14(4-5-18(12)20(30)28-13(2)11-33(3)31)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,13H,10-11H2,1-3H3,(H,28,30)
InChIKeyPYUINJSMMWNBMP-UHFFFAOYSA-N
MW521.39 g/mol
LogP5.38
Rot. Bonds6

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide (PubChem CID 25144609) has the molecular formula C22H21Cl2F3N2O3S and a molecular weight of 521.39 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide
PubChem CID25144609
Molecular FormulaC22H21Cl2F3N2O3S
Molecular Weight521.39 g/mol
Exact Mass520.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC(C)CS(C)=O
InChIInChI=1S/C22H21Cl2F3N2O3S/c1-12-6-14(4-5-18(12)20(30)28-13(2)11-33(3)31)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,13H,10-11H2,1-3H3,(H,28,30)
InChIKeyPYUINJSMMWNBMP-UHFFFAOYSA-N
XLogP5.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Fluralaner
CID 25144319
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
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
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
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696
4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-(2,2,2-trifluoroethyl)-1-naphthalenecarboxamide
CID 16220211
N-benzyl-4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-fluoro benzoic acid amide
CID 23634396
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethylnaphthalene-1-carboxamide
CID 23658367

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide (CID 25144609) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC(C)CS(C)=O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide?
The InChIKey is PYUINJSMMWNBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O3S/c1-12-6-14(4-5-18(12)20(30)28-13(2)11-33(3)31)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,13H,10-11H2,1-3H3,(H,28,30).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide has a molecular weight of 521.39 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzamide is sourced from PubChem (CID 25144609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).