benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate

C20H15F3N2O4 — CID 15729101

IUPACbenzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)OCc2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4/c1-12-16(18(26)24-15-9-7-14(8-10-15)20(21,22)23)17(25-29-12)19(27)28-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,26)
InChIKeyDQZAEFPNJONFJI-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.61
Rot. Bonds5

About benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate

benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate (PubChem CID 15729101) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
PubChem CID15729101
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Namebenzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)OCc2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4/c1-12-16(18(26)24-15-9-7-14(8-10-15)20(21,22)23)17(25-29-12)19(27)28-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,26)
InChIKeyDQZAEFPNJONFJI-UHFFFAOYSA-N
XLogP4.61
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate
CID 15729115
4-[(2-chlorophenoxy)methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443353
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563095
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 55367402
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
2,4,6-trimethyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 110860959
benzyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]acetate
CID 26262948
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
3-tert-butyl-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110423356
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate (CID 15729101) is benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate is Cc1onc(C(=O)OCc2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate?
The InChIKey is DQZAEFPNJONFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-12-16(18(26)24-15-9-7-14(8-10-15)20(21,22)23)17(25-29-12)19(27)28-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate?
benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate has a molecular weight of 404.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 15729101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).