propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate

C23H23F3N2O5 — CID 68506379

IUPACpropan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
InChIInChI=1S/C23H23F3N2O5/c1-13(2)31-21(30)18-8-7-16(32-18)11-28-12-22(3,4)19(20(28)29)33-15-6-5-14(10-27)17(9-15)23(24,25)26/h5-9,13,19H,11-12H2,1-4H3
InChIKeyBETQMHVXMWLQHL-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.55
Rot. Bonds6

About propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate

propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 68506379) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID68506379
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Namepropan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
InChIInChI=1S/C23H23F3N2O5/c1-13(2)31-21(30)18-8-7-16(32-18)11-28-12-22(3,4)19(20(28)29)33-15-6-5-14(10-27)17(9-15)23(24,25)26/h5-9,13,19H,11-12H2,1-4H3
InChIKeyBETQMHVXMWLQHL-UHFFFAOYSA-N
XLogP4.55
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate (CID 68506379) is propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate is CC(C)OC(=O)c1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1.
What is the InChIKey of propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is BETQMHVXMWLQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-13(2)31-21(30)18-8-7-16(32-18)11-28-12-22(3,4)19(20(28)29)33-15-6-5-14(10-27)17(9-15)23(24,25)26/h5-9,13,19H,11-12H2,1-4H3.
What are the key properties of propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate?
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 68506379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).