ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

C18H20F3N3O5 — CID 118061041

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H20F3N3O5/c1-5-27-15(25)12-9-28-14(23-12)11-6-7-22-13(8-11)24(10-18(19,20)21)16(26)29-17(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeySFYWUXAZXZVTRV-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 118061041) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID118061041
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H20F3N3O5/c1-5-27-15(25)12-9-28-14(23-12)11-6-7-22-13(8-11)24(10-18(19,20)21)16(26)29-17(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeySFYWUXAZXZVTRV-UHFFFAOYSA-N
XLogP4.22
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 118061041) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SFYWUXAZXZVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-5-27-15(25)12-9-28-14(23-12)11-6-7-22-13(8-11)24(10-18(19,20)21)16(26)29-17(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 415.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118061041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).