3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid

C22H19F3N2O4 — CID 68507960

IUPAC3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O4/c1-21(2)12-27(11-13-4-3-5-14(8-13)20(29)30)19(28)18(21)31-16-7-6-15(10-26)17(9-16)22(23,24)25/h3-9,18H,11-12H2,1-2H3,(H,29,30)
InChIKeyQBLWOJMQVUMKQQ-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.09
Rot. Bonds5

About 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid

3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 68507960) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID68507960
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O4/c1-21(2)12-27(11-13-4-3-5-14(8-13)20(29)30)19(28)18(21)31-16-7-6-15(10-26)17(9-16)22(23,24)25/h3-9,18H,11-12H2,1-2H3,(H,29,30)
InChIKeyQBLWOJMQVUMKQQ-UHFFFAOYSA-N
XLogP4.09
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677133
(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 159839986
4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677131
4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57400260
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 68506379
4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57402062
4-[4,4-dimethyl-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 68508543
4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 68510956
4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 68511883
(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one
CID 59210507
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid (CID 68507960) is 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid is CC1(C)CN(Cc2cccc(C(=O)O)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is QBLWOJMQVUMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-21(2)12-27(11-13-4-3-5-14(8-13)20(29)30)19(28)18(21)31-16-7-6-15(10-26)17(9-16)22(23,24)25/h3-9,18H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid?
3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 432.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 68507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).