4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H17F3N2O2 — CID 67105642

IUPAC4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-4-12-13(22)15(2,3)14(23)21(12)10-6-5-9(8-20)11(7-10)16(17,18)19/h5-7,12-13,22H,4H2,1-3H3/t12-,13+/m1/s1
InChIKeyLFBYJTRQOFHTBX-OLZOCXBDSA-N
MW326.32 g/mol
LogP3.09
Rot. Bonds2

About 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 67105642) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID67105642
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-4-12-13(22)15(2,3)14(23)21(12)10-6-5-9(8-20)11(7-10)16(17,18)19/h5-7,12-13,22H,4H2,1-3H3/t12-,13+/m1/s1
InChIKeyLFBYJTRQOFHTBX-OLZOCXBDSA-N
XLogP3.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
4-(3,3-dimethyl-2,5-dioxo-4-prop-1-en-2-ylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 67504623
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 143332680
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 67105642) is 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LFBYJTRQOFHTBX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-4-12-13(22)15(2,3)14(23)21(12)10-6-5-9(8-20)11(7-10)16(17,18)19/h5-7,12-13,22H,4H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 326.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67105642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).