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

C21H16BrCl2F3N2O2S — CID 118219264

IUPAC4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Br)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H16BrCl2F3N2O2S/c1-10-4-11(2-3-14(10)19(30)28-13-8-32-9-13)17-7-20(31-29-17,21(25,26)27)12-5-15(23)18(22)16(24)6-12/h2-6,13H,7-9H2,1H3,(H,28,30)
InChIKeyDWRLPMVWPHYNFS-UHFFFAOYSA-N
MW568.24 g/mol
LogP6.49
Rot. Bonds4

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

4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 118219264) has the molecular formula C21H16BrCl2F3N2O2S and a molecular weight of 568.24 g/mol. Its IUPAC name is 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID118219264
Molecular FormulaC21H16BrCl2F3N2O2S
Molecular Weight568.24 g/mol
Exact Mass565.94
IUPAC Name4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Br)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H16BrCl2F3N2O2S/c1-10-4-11(2-3-14(10)19(30)28-13-8-32-9-13)17-7-20(31-29-17,21(25,26)27)12-5-15(23)18(22)16(24)6-12/h2-6,13H,7-9H2,1H3,(H,28,30)
InChIKeyDWRLPMVWPHYNFS-UHFFFAOYSA-N
XLogP6.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.24
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 89419815
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,2-oxazolidin-2-ium-4-yl)benzamide
CID 140907685
(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
CID 135321956
methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200
N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 162605207
tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate
CID 140907689
4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
CID 163288343
4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 118219264) is 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)c(Br)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is DWRLPMVWPHYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2F3N2O2S/c1-10-4-11(2-3-14(10)19(30)28-13-8-32-9-13)17-7-20(31-29-17,21(25,26)27)12-5-15(23)18(22)16(24)6-12/h2-6,13H,7-9H2,1H3,(H,28,30).
What are the key properties of 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 568.24 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 118219264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).