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

C17H19F3N2O3 — CID 57400260

IUPAC4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N2O3/c1-10(23)8-22-9-16(2,3)14(15(22)24)25-12-5-4-11(7-21)13(6-12)17(18,19)20/h4-6,10,14,23H,8-9H2,1-3H3/t10?,14-/m0/s1
InChIKeyBMQFBZNTMAQKHA-SBNLOKMTSA-N
MW356.34 g/mol
LogP2.57
Rot. Bonds4

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

4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 57400260) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID57400260
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N2O3/c1-10(23)8-22-9-16(2,3)14(15(22)24)25-12-5-4-11(7-21)13(6-12)17(18,19)20/h4-6,10,14,23H,8-9H2,1-3H3/t10?,14-/m0/s1
InChIKeyBMQFBZNTMAQKHA-SBNLOKMTSA-N
XLogP2.57
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[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
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 68506379
(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-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-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 57400260) is 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC(O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is BMQFBZNTMAQKHA-SBNLOKMTSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-10(23)8-22-9-16(2,3)14(15(22)24)25-12-5-4-11(7-21)13(6-12)17(18,19)20/h4-6,10,14,23H,8-9H2,1-3H3/t10?,14-/m0/s1.
What are the key properties of 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 356.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2-hydroxypropyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57400260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).