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

C18H21F2N3O5 — CID 118061046

IUPACethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H21F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4/h6-8,10,13H,5,9H2,1-4H3
InChIKeyHSVSBTASYWOARA-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 118061046) has the molecular formula C18H21F2N3O5 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID118061046
Molecular FormulaC18H21F2N3O5
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Nameethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H21F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4/h6-8,10,13H,5,9H2,1-4H3
InChIKeyHSVSBTASYWOARA-UHFFFAOYSA-N
XLogP3.92
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 118061046) is ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HSVSBTASYWOARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5/c1-5-26-16(24)12-10-27-15(22-12)11-6-7-21-14(8-11)23(9-13(19)20)17(25)28-18(2,3)4/h6-8,10,13H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118061046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).