tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate

C21H24ClF3N2O4 — CID 25254298

IUPACtert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate
SMILESCc1cnc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C21H24ClF3N2O4/c1-12-9-27-17(10-26-12)20(29,21(23,24)25)13(2)15-7-6-14(8-16(15)22)30-11-18(28)31-19(3,4)5/h6-10,13,29H,11H2,1-5H3
InChIKeyWPNKINZVPPGSRJ-UHFFFAOYSA-N
MW460.88 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate

tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate (PubChem CID 25254298) has the molecular formula C21H24ClF3N2O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate
PubChem CID25254298
Molecular FormulaC21H24ClF3N2O4
Molecular Weight460.88 g/mol
Exact Mass460.14
IUPAC Nametert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate
SMILESCc1cnc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C21H24ClF3N2O4/c1-12-9-27-17(10-26-12)20(29,21(23,24)25)13(2)15-7-6-14(8-16(15)22)30-11-18(28)31-19(3,4)5/h6-10,13,29H,11H2,1-5H3
InChIKeyWPNKINZVPPGSRJ-UHFFFAOYSA-N
XLogP4.71
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate (CID 25254298) is tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate is Cc1cnc(C(O)(C(C)c2ccc(OCC(=O)OC(C)(C)C)cc2Cl)C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate?
The InChIKey is WPNKINZVPPGSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4/c1-12-9-27-17(10-26-12)20(29,21(23,24)25)13(2)15-7-6-14(8-16(15)22)30-11-18(28)31-19(3,4)5/h6-10,13,29H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate?
tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate has a molecular weight of 460.88 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]acetate is sourced from PubChem (CID 25254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).