4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

C19H23F3N2O2 — CID 56666849

IUPAC4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H23F3N2O2/c1-4-5-6-9-24-12-18(2,3)16(17(24)25)26-14-8-7-13(11-23)15(10-14)19(20,21)22/h7-8,10,16H,4-6,9,12H2,1-3H3
InChIKeyCVKODWBVGLTEHV-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.38
Rot. Bonds6

About 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56666849) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56666849
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H23F3N2O2/c1-4-5-6-9-24-12-18(2,3)16(17(24)25)26-14-8-7-13(11-23)15(10-14)19(20,21)22/h7-8,10,16H,4-6,9,12H2,1-3H3
InChIKeyCVKODWBVGLTEHV-UHFFFAOYSA-N
XLogP4.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 56666849) is 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is CVKODWBVGLTEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-4-5-6-9-24-12-18(2,3)16(17(24)25)26-14-8-7-13(11-23)15(10-14)19(20,21)22/h7-8,10,16H,4-6,9,12H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 368.40 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56666849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).