(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

C22H15F8N3O5 — CID 118061096

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1
InChIInChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)33(8-22(28,29)30)11-6-9(4-5-31-11)18-32-10(7-36-18)19(34)37-17-15(26)13(24)12(23)14(25)16(17)27/h4-7H,8H2,1-3H3
InChIKeyVVPUGFMXASYMPU-UHFFFAOYSA-N
MW553.36 g/mol
LogP5.96
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 118061096) 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-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID118061096
Molecular FormulaC22H15F8N3O5
Molecular Weight553.36 g/mol
Exact Mass553.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1
InChIInChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)33(8-22(28,29)30)11-6-9(4-5-31-11)18-32-10(7-36-18)19(34)37-17-15(26)13(24)12(23)14(25)16(17)27/h4-7H,8H2,1-3H3
InChIKeyVVPUGFMXASYMPU-UHFFFAOYSA-N
XLogP5.96
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.36
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 118061096) is (2,3,4,5,6-pentafluorophenyl) 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 (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)co2)ccn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is VVPUGFMXASYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8N3O5/c1-21(2,3)38-20(35)33(8-22(28,29)30)11-6-9(4-5-31-11)18-32-10(7-36-18)19(34)37-17-15(26)13(24)12(23)14(25)16(17)27/h4-7H,8H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 553.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118061096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).