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

C18H21F3N2O3 — CID 57402062

IUPAC4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(C(C)(C)CO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O3/c1-16(2)9-23(17(3,4)10-24)15(25)14(16)26-12-6-5-11(8-22)13(7-12)18(19,20)21/h5-7,14,24H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyAUNXFJQIWOKKCR-AWEZNQCLSA-N
MW370.37 g/mol
LogP2.96
Rot. Bonds4

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

4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 57402062) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID57402062
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(C(C)(C)CO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O3/c1-16(2)9-23(17(3,4)10-24)15(25)14(16)26-12-6-5-11(8-22)13(7-12)18(19,20)21/h5-7,14,24H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyAUNXFJQIWOKKCR-AWEZNQCLSA-N
XLogP2.96
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[1-(3-cyanophenyl)sulfonyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 68510956
propan-2-yl 5-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-2-oxopyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 68506379
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-[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-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
(3R)-3-[4-isocyano-3-(trifluoromethyl)phenoxy]-4,4-dimethyl-1-propylpyrrolidin-2-one
CID 59210507

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 57402062) is 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(C(C)(C)CO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is AUNXFJQIWOKKCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-16(2)9-23(17(3,4)10-24)15(25)14(16)26-12-6-5-11(8-22)13(7-12)18(19,20)21/h5-7,14,24H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 370.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(1-hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).