1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C21H18BrF3N2O4 — CID 77159707

IUPAC1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCOc1cc(Br)ccc1-c1onc(C)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N2O4/c1-11-18(19(31-27-11)16-8-7-15(22)10-17(16)29-3)26-20(28)30-12(2)13-5-4-6-14(9-13)21(23,24)25/h4-10,12H,1-3H3,(H,26,28)
InChIKeyMTKYDRFFKYSTSW-UHFFFAOYSA-N
MW499.28 g/mol
LogP6.75
Rot. Bonds5

About 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 77159707) has the molecular formula C21H18BrF3N2O4 and a molecular weight of 499.28 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID77159707
Molecular FormulaC21H18BrF3N2O4
Molecular Weight499.28 g/mol
Exact Mass498.04
IUPAC Name1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCOc1cc(Br)ccc1-c1onc(C)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18BrF3N2O4/c1-11-18(19(31-27-11)16-8-7-15(22)10-17(16)29-3)26-20(28)30-12(2)13-5-4-6-14(9-13)21(23,24)25/h4-10,12H,1-3H3,(H,26,28)
InChIKeyMTKYDRFFKYSTSW-UHFFFAOYSA-N
XLogP6.75
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.28
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 77159707) is 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is COc1cc(Br)ccc1-c1onc(C)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is MTKYDRFFKYSTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N2O4/c1-11-18(19(31-27-11)16-8-7-15(22)10-17(16)29-3)26-20(28)30-12(2)13-5-4-6-14(9-13)21(23,24)25/h4-10,12H,1-3H3,(H,26,28).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 499.28 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]ethyl N-[5-(4-bromo-2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 77159707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).