ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate

C21H17Cl2F3N2O4 — CID 67165909

IUPACethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O4/c1-3-31-19(30)27-18(29)14-6-4-12(8-11(14)2)17-10-20(32-28-17,21(24,25)26)13-5-7-15(22)16(23)9-13/h4-9H,3,10H2,1-2H3,(H,27,29,30)
InChIKeyGWMYIPKUOYULNO-UHFFFAOYSA-N
MW489.28 g/mol
LogP5.77
Rot. Bonds4

About ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate

ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate (PubChem CID 67165909) has the molecular formula C21H17Cl2F3N2O4 and a molecular weight of 489.28 g/mol. Its IUPAC name is ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
PubChem CID67165909
Molecular FormulaC21H17Cl2F3N2O4
Molecular Weight489.28 g/mol
Exact Mass488.05
IUPAC Nameethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O4/c1-3-31-19(30)27-18(29)14-6-4-12(8-11(14)2)17-10-20(32-28-17,21(24,25)26)13-5-7-15(22)16(23)9-13/h4-9H,3,10H2,1-2H3,(H,27,29,30)
InChIKeyGWMYIPKUOYULNO-UHFFFAOYSA-N
XLogP5.77
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide
CID 178068313
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide
CID 136625629
3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 87515532
2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 89419815
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
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-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 178047500
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The IUPAC name of ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate (CID 67165909) is ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate.
What is the SMILES notation for ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The canonical SMILES for ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate is CCOC(=O)NC(=O)c1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
The InChIKey is GWMYIPKUOYULNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O4/c1-3-31-19(30)27-18(29)14-6-4-12(8-11(14)2)17-10-20(32-28-17,21(24,25)26)13-5-7-15(22)16(23)9-13/h4-9H,3,10H2,1-2H3,(H,27,29,30).
What are the key properties of ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate?
ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate has a molecular weight of 489.28 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate is sourced from PubChem (CID 67165909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).