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

C21H16F3N3O4S — CID 68510956

IUPAC4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2cccc(C#N)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4S/c1-20(2)12-27(32(29,30)16-5-3-4-13(8-16)10-25)19(28)18(20)31-15-7-6-14(11-26)17(9-15)21(22,23)24/h3-9,18H,12H2,1-2H3
InChIKeyJFLQWNBOIYXAKW-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.45
Rot. Bonds4

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

4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 68510956) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID68510956
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC Name4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2cccc(C#N)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4S/c1-20(2)12-27(32(29,30)16-5-3-4-13(8-16)10-25)19(28)18(20)31-15-7-6-14(11-26)17(9-15)21(22,23)24/h3-9,18H,12H2,1-2H3
InChIKeyJFLQWNBOIYXAKW-UHFFFAOYSA-N
XLogP3.45
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57402062
4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 57400260
4-[1-[(2-fluorophenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677131
3-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]benzoic acid
CID 68507960
(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-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56677133
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
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
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 68506379
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
3-cyano-N-[4-methoxy-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 47066381
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562898

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 68510956) is 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(S(=O)(=O)c2cccc(C#N)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is JFLQWNBOIYXAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-20(2)12-27(32(29,30)16-5-3-4-13(8-16)10-25)19(28)18(20)31-15-7-6-14(11-26)17(9-15)21(22,23)24/h3-9,18H,12H2,1-2H3.
What are the key properties of 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 463.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68510956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).