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

C21H17Cl2F3N2O3S — CID 53378095

IUPAC4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O3S/c1-11-4-12(2-3-17(11)19(29)27-16-9-32(30)10-16)18-8-20(31-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)/t16?,20-,32?/m0/s1
InChIKeyATCHXZDKOPPPST-XFDWVKMNSA-N
MW505.35 g/mol
LogP4.74
Rot. Bonds4

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

4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (PubChem CID 53378095) has the molecular formula C21H17Cl2F3N2O3S and a molecular weight of 505.35 g/mol. Its IUPAC name is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
PubChem CID53378095
Molecular FormulaC21H17Cl2F3N2O3S
Molecular Weight505.35 g/mol
Exact Mass504.03
IUPAC Name4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O3S/c1-11-4-12(2-3-17(11)19(29)27-16-9-32(30)10-16)18-8-20(31-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)/t16?,20-,32?/m0/s1
InChIKeyATCHXZDKOPPPST-XFDWVKMNSA-N
XLogP4.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.74
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-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The IUPAC name of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (CID 53378095) is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.
What is the SMILES notation for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The canonical SMILES for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)C1.
What is the InChIKey of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The InChIKey is ATCHXZDKOPPPST-XFDWVKMNSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O3S/c1-11-4-12(2-3-17(11)19(29)27-16-9-32(30)10-16)18-8-20(31-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)/t16?,20-,32?/m0/s1.
What are the key properties of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide has a molecular weight of 505.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is sourced from PubChem (CID 53378095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).