(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

C22H15F8N3O5 — CID 118064144

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C(Nc1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1)C(F)(F)F
InChIInChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)17(22(28,29)30)33-10-6-8(4-5-31-10)18-32-9(7-36-18)19(34)37-16-14(26)12(24)11(23)13(25)15(16)27/h4-7,17H,1-3H3,(H,31,33)
InChIKeyJRKLQHWVWBMNTL-UHFFFAOYSA-N
MW553.36 g/mol
LogP5.34
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 118064144) has the molecular formula C22H15F8N3O5 and a molecular weight of 553.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID118064144
Molecular FormulaC22H15F8N3O5
Molecular Weight553.36 g/mol
Exact Mass553.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C(Nc1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1)C(F)(F)F
InChIInChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)17(22(28,29)30)33-10-6-8(4-5-31-10)18-32-9(7-36-18)19(34)37-16-14(26)12(24)11(23)13(25)15(16)27/h4-7,17H,1-3H3,(H,31,33)
InChIKeyJRKLQHWVWBMNTL-UHFFFAOYSA-N
XLogP5.34
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 118064144) is (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)C(Nc1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1)C(F)(F)F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is JRKLQHWVWBMNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)17(22(28,29)30)33-10-6-8(4-5-31-10)18-32-9(7-36-18)19(34)37-16-14(26)12(24)11(23)13(25)15(16)27/h4-7,17H,1-3H3,(H,31,33).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 553.36 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[2-[[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).