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

C22H21F3N2O3 — CID 56666852

IUPAC4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3
InChIKeyLMHPDBMPGHEUPJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.40
Rot. Bonds5

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

4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56666852) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56666852
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3
InChIKeyLMHPDBMPGHEUPJ-UHFFFAOYSA-N
XLogP4.40
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoranyl-5-[2-[(4~{r})-4-Methyl-2-Oxidanylidene-4-Phenyl-Pyrrolidin-1-Yl]ethoxy]benzenecarbonitrile
CID 122707118
4-(1-Butan-2-yl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 12002222
J472KK8M5Z
CID 12002243
4-(1-Benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 16124540
4-(1-Ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56659958
4-(4,4-Dimethyl-2-oxo-1-pentan-2-ylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56659959
4-(1-Butyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56663423
4-(4,4-Dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56666849
4-[4,4-Dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56666853
4-(4,4-Dimethyl-2-oxo-pyrrolidin-3-yloxy)-2-trifluoromethyl-benzonitrile
CID 56670277
4-[1-(4-Methoxy-benzyl)-4,4-dimethyl-2-oxo-pyrrolidin-3-yloxy]-2-trifluoromethyl-benzonitrile
CID 56673793
4-[1-(2-Hydroxy-benzyl)-4,4-dimethyl-2-oxo-pyrrolidin-3-yloxy]-2-trifluoromethyl-benzonitrile
CID 56673794

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56666852) is 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is COc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is LMHPDBMPGHEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3.
What are the key properties of 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 418.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).