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

C19H18F5N3O5 — CID 11385713

IUPACmethyl 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)OC)o1
InChIInChI=1S/C19H18F5N3O5/c1-3-4-12(25-13(28)7-9-5-10(20)8-11(21)6-9)16(29)27-18-26-15(19(22,23)24)14(32-18)17(30)31-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyYLTZPUPNDVCEFB-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.22
Rot. Bonds8

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

methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 11385713) has the molecular formula C19H18F5N3O5 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID11385713
Molecular FormulaC19H18F5N3O5
Molecular Weight463.36 g/mol
Exact Mass463.12
IUPAC Namemethyl 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)OC)o1
InChIInChI=1S/C19H18F5N3O5/c1-3-4-12(25-13(28)7-9-5-10(20)8-11(21)6-9)16(29)27-18-26-15(19(22,23)24)14(32-18)17(30)31-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyYLTZPUPNDVCEFB-UHFFFAOYSA-N
XLogP3.22
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 11385713) is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 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)OC)o1.
What is the InChIKey of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is YLTZPUPNDVCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O5/c1-3-4-12(25-13(28)7-9-5-10(20)8-11(21)6-9)16(29)27-18-26-15(19(22,23)24)14(32-18)17(30)31-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 11385713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).