1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one

C22H21Cl2F3N2O2 — CID 58533521

IUPAC1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
SMILESCCC(=O)CNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CC
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-13-5-6-14(7-19(13)28-12-18(30)4-2)20-11-21(31-29-20,22(25,26)27)15-8-16(23)10-17(24)9-15/h5-10,28H,3-4,11-12H2,1-2H3
InChIKeyUYFJOQJGJIVHIT-UHFFFAOYSA-N
MW473.32 g/mol
LogP6.53
Rot. Bonds7

About 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one

1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one (PubChem CID 58533521) has the molecular formula C22H21Cl2F3N2O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one.

Molecular Properties

Compound Name1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
PubChem CID58533521
Molecular FormulaC22H21Cl2F3N2O2
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC Name1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
SMILESCCC(=O)CNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CC
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-13-5-6-14(7-19(13)28-12-18(30)4-2)20-11-21(31-29-20,22(25,26)27)15-8-16(23)10-17(24)9-15/h5-10,28H,3-4,11-12H2,1-2H3
InChIKeyUYFJOQJGJIVHIT-UHFFFAOYSA-N
XLogP6.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
CID 58083421
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
5-(3,5-dichlorophenyl)-3-(3-methyl-4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 89216805
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355657

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one?
The IUPAC name of 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one (CID 58533521) is 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one.
What is the SMILES notation for 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one?
The canonical SMILES for 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one is CCC(=O)CNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CC.
What is the InChIKey of 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one?
The InChIKey is UYFJOQJGJIVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O2/c1-3-13-5-6-14(7-19(13)28-12-18(30)4-2)20-11-21(31-29-20,22(25,26)27)15-8-16(23)10-17(24)9-15/h5-10,28H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one?
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one has a molecular weight of 473.32 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one is sourced from PubChem (CID 58533521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).