4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C17H17F6N3O — CID 11960608

IUPAC4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C(=O)N1CCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F6N3O/c1-11(15(27)25-6-2-3-7-25)26(10-16(18,19)20)13-5-4-12(9-24)14(8-13)17(21,22)23/h4-5,8,11H,2-3,6-7,10H2,1H3
InChIKeyVVQVRKUGJRHGAA-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.96
Rot. Bonds4

About 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11960608) has the molecular formula C17H17F6N3O and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11960608
Molecular FormulaC17H17F6N3O
Molecular Weight393.33 g/mol
Exact Mass393.13
IUPAC Name4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C(=O)N1CCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H17F6N3O/c1-11(15(27)25-6-2-3-7-25)26(10-16(18,19)20)13-5-4-12(9-24)14(8-13)17(21,22)23/h4-5,8,11H,2-3,6-7,10H2,1H3
InChIKeyVVQVRKUGJRHGAA-UHFFFAOYSA-N
XLogP3.96
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11960608) is 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C(=O)N1CCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VVQVRKUGJRHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O/c1-11(15(27)25-6-2-3-7-25)26(10-16(18,19)20)13-5-4-12(9-24)14(8-13)17(21,22)23/h4-5,8,11H,2-3,6-7,10H2,1H3.
What are the key properties of 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 393.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11960608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).