ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C20H20F5N3O5 — CID 69356721

IUPACethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)o1
InChIInChI=1S/C20H20F5N3O5/c1-3-5-13(26-14(29)8-10-6-11(21)9-12(22)7-10)17(30)28-19-27-16(20(23,24)25)15(33-19)18(31)32-4-2/h6-7,9,13H,3-5,8H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyMRYGULGJXGNOHV-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.61
Rot. Bonds9

About ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 69356721) has the molecular formula C20H20F5N3O5 and a molecular weight of 477.39 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID69356721
Molecular FormulaC20H20F5N3O5
Molecular Weight477.39 g/mol
Exact Mass477.13
IUPAC Nameethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)o1
InChIInChI=1S/C20H20F5N3O5/c1-3-5-13(26-14(29)8-10-6-11(21)9-12(22)7-10)17(30)28-19-27-16(20(23,24)25)15(33-19)18(31)32-4-2/h6-7,9,13H,3-5,8H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyMRYGULGJXGNOHV-UHFFFAOYSA-N
XLogP3.61
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 69356721) is ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(F)(F)F)c(C(=O)OCC)o1.
What is the InChIKey of ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is MRYGULGJXGNOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O5/c1-3-5-13(26-14(29)8-10-6-11(21)9-12(22)7-10)17(30)28-19-27-16(20(23,24)25)15(33-19)18(31)32-4-2/h6-7,9,13H,3-5,8H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 477.39 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 69356721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).