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

C21H19Cl2F3N2O2 — CID 67256933

IUPACN-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H19Cl2F3N2O2/c1-2-4-19(29)27-12-13-5-3-6-14(7-13)18-11-20(30-28-18,21(24,25)26)15-8-16(22)10-17(23)9-15/h3,5-10H,2,4,11-12H2,1H3,(H,27,29)
InChIKeyXCHGKOIWUUJLPP-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.99
Rot. Bonds6

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

N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide (PubChem CID 67256933) has the molecular formula C21H19Cl2F3N2O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
PubChem CID67256933
Molecular FormulaC21H19Cl2F3N2O2
Molecular Weight459.30 g/mol
Exact Mass458.08
IUPAC NameN-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H19Cl2F3N2O2/c1-2-4-19(29)27-12-13-5-3-6-14(7-13)18-11-20(30-28-18,21(24,25)26)15-8-16(22)10-17(23)9-15/h3,5-10H,2,4,11-12H2,1H3,(H,27,29)
InChIKeyXCHGKOIWUUJLPP-UHFFFAOYSA-N
XLogP5.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
N'-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylacetohydrazide
CID 56645446
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 169227821
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-(2-oxopentyl)benzamide
CID 58083409
tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid
CID 66696736
N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzamide
CID 59355683
3-[3-(1-bromoethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 174722176
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-N-phenylaniline
CID 66726674
N-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-fluorobenzamide
CID 162600024
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
CID 58533521
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
CID 178068354
2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid
CID 150864398

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The IUPAC name of N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide (CID 67256933) is N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The canonical SMILES for N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide is CCCC(=O)NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
The InChIKey is XCHGKOIWUUJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O2/c1-2-4-19(29)27-12-13-5-3-6-14(7-13)18-11-20(30-28-18,21(24,25)26)15-8-16(22)10-17(23)9-15/h3,5-10H,2,4,11-12H2,1H3,(H,27,29).
What are the key properties of N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide?
N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide has a molecular weight of 459.30 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 67256933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).