methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate

C22H23F3N2O5 — CID 143322719

IUPACmethyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C)o1
InChIInChI=1S/C22H23F3N2O5/c1-21(2,3)18(32-14-7-6-13(11-26)16(10-14)22(23,24)25)19(28)27(4)12-15-8-9-17(31-15)20(29)30-5/h6-10,18H,12H2,1-5H3
InChIKeyYFYFGQILFHPENK-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.41
Rot. Bonds6

About methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate

methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate (PubChem CID 143322719) has the molecular formula C22H23F3N2O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate
PubChem CID143322719
Molecular FormulaC22H23F3N2O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Namemethyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C)o1
InChIInChI=1S/C22H23F3N2O5/c1-21(2,3)18(32-14-7-6-13(11-26)16(10-14)22(23,24)25)19(28)27(4)12-15-8-9-17(31-15)20(29)30-5/h6-10,18H,12H2,1-5H3
InChIKeyYFYFGQILFHPENK-UHFFFAOYSA-N
XLogP4.41
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate (CID 143322719) is methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(C)C(=O)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C)o1.
What is the InChIKey of methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate?
The InChIKey is YFYFGQILFHPENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5/c1-21(2,3)18(32-14-7-6-13(11-26)16(10-14)22(23,24)25)19(28)27(4)12-15-8-9-17(31-15)20(29)30-5/h6-10,18H,12H2,1-5H3.
What are the key properties of methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate?
methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[4-cyano-3-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoyl]-methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 143322719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).