tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate

C25H27F2N3O4 — CID 68552685

IUPACtert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
SMILESCCOc1cc(N(Cc2cnccn2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C25H27F2N3O4/c1-5-32-22-14-20(10-11-21(22)33-24(26)27)30(16-18-15-28-12-13-29-18)19-8-6-17(7-9-19)23(31)34-25(2,3)4/h6-15,24H,5,16H2,1-4H3
InChIKeyWLWQQCZIDOFRER-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.77
Rot. Bonds9

About tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate

tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate (PubChem CID 68552685) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
PubChem CID68552685
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Nametert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
SMILESCCOc1cc(N(Cc2cnccn2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C25H27F2N3O4/c1-5-32-22-14-20(10-11-21(22)33-24(26)27)30(16-18-15-28-12-13-29-18)19-8-6-17(7-9-19)23(31)34-25(2,3)4/h6-15,24H,5,16H2,1-4H3
InChIKeyWLWQQCZIDOFRER-UHFFFAOYSA-N
XLogP5.77
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate (CID 68552685) is tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate is CCOc1cc(N(Cc2cnccn2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F.
What is the InChIKey of tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate?
The InChIKey is WLWQQCZIDOFRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-5-32-22-14-20(10-11-21(22)33-24(26)27)30(16-18-15-28-12-13-29-18)19-8-6-17(7-9-19)23(31)34-25(2,3)4/h6-15,24H,5,16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate?
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate has a molecular weight of 471.50 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate is sourced from PubChem (CID 68552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).