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

C21H18F4N2O2 — CID 56677131

IUPAC4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N2O2/c1-20(2)12-27(11-14-5-3-4-6-17(14)22)19(28)18(20)29-15-8-7-13(10-26)16(9-15)21(23,24)25/h3-9,18H,11-12H2,1-2H3
InChIKeySVKKMYXNPUJKLG-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.53
Rot. Bonds4

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

4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56677131) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56677131
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N2O2/c1-20(2)12-27(11-14-5-3-4-6-17(14)22)19(28)18(20)29-15-8-7-13(10-26)16(9-15)21(23,24)25/h3-9,18H,11-12H2,1-2H3
InChIKeySVKKMYXNPUJKLG-UHFFFAOYSA-N
XLogP4.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677133
3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid
CID 68507960
4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57400260
(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 159839986
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-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57402062
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 68506379
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-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
2-(1,1-difluoroethyl)-4-(2,6-difluorophenoxy)benzonitrile
CID 143183138

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56677131) is 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is SVKKMYXNPUJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-20(2)12-27(11-14-5-3-4-6-17(14)22)19(28)18(20)29-15-8-7-13(10-26)16(9-15)21(23,24)25/h3-9,18H,11-12H2,1-2H3.
What are the key properties of 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 406.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56677131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).