4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C21H19F3N2O3 — CID 56673794

IUPAC4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-14-5-3-4-6-17(14)27)19(28)18(20)29-15-8-7-13(10-25)16(9-15)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
InChIKeyGASSYLHJBZBZAQ-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.10
Rot. Bonds4

About 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56673794) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56673794
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-14-5-3-4-6-17(14)27)19(28)18(20)29-15-8-7-13(10-25)16(9-15)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
InChIKeyGASSYLHJBZBZAQ-UHFFFAOYSA-N
XLogP4.10
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56673794) is 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is GASSYLHJBZBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-14-5-3-4-6-17(14)27)19(28)18(20)29-15-8-7-13(10-25)16(9-15)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3.
What are the key properties of 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 404.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-hydroxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56673794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).