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

C17H16F3N3O2 — CID 56834944

IUPAC4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c1-16(2)10-23(7-3-6-21)15(24)14(16)25-12-5-4-11(9-22)13(8-12)17(18,19)20/h4-5,8,14H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyYUZDOKGVYDKRFQ-AWEZNQCLSA-N
MW351.33 g/mol
LogP3.11
Rot. Bonds4

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

4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56834944) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56834944
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c1-16(2)10-23(7-3-6-21)15(24)14(16)25-12-5-4-11(9-22)13(8-12)17(18,19)20/h4-5,8,14H,3,7,10H2,1-2H3/t14-/m0/s1
InChIKeyYUZDOKGVYDKRFQ-AWEZNQCLSA-N
XLogP3.11
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56834944) is 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is YUZDOKGVYDKRFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-16(2)10-23(7-3-6-21)15(24)14(16)25-12-5-4-11(9-22)13(8-12)17(18,19)20/h4-5,8,14H,3,7,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 351.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56834944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).