ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate

C17H15F6N3O3 — CID 155559620

IUPACethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1/C(C)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O3/c1-4-28-15(27)13-8(2)26-29-14(13)9(3)24-25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h5-7,25H,4H2,1-3H3/b24-9+
InChIKeyFDIMLUSOYRGCLU-PGGKNCGUSA-N
MW423.31 g/mol
LogP5.03
Rot. Bonds5

About ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate

ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 155559620) has the molecular formula C17H15F6N3O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID155559620
Molecular FormulaC17H15F6N3O3
Molecular Weight423.31 g/mol
Exact Mass423.10
IUPAC Nameethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1/C(C)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6N3O3/c1-4-28-15(27)13-8(2)26-29-14(13)9(3)24-25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h5-7,25H,4H2,1-3H3/b24-9+
InChIKeyFDIMLUSOYRGCLU-PGGKNCGUSA-N
XLogP5.03
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate (CID 155559620) is ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1/C(C)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is FDIMLUSOYRGCLU-PGGKNCGUSA-N. The full InChI is InChI=1S/C17H15F6N3O3/c1-4-28-15(27)13-8(2)26-29-14(13)9(3)24-25-12-6-10(16(18,19)20)5-11(7-12)17(21,22)23/h5-7,25H,4H2,1-3H3/b24-9+.
What are the key properties of ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 155559620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).