4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile

C23H26F3N5O — CID 155383782

IUPAC4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile
SMILESCC(C)(C)C(Nc1ccc(C#N)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H26F3N5O/c1-22(2,3)20(28-17-9-7-16(15-27)8-10-17)21(32)31-13-11-30(12-14-31)19-6-4-5-18(29-19)23(24,25)26/h4-10,20,28H,11-14H2,1-3H3
InChIKeyRNWNOAGFOPTOGL-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.15
Rot. Bonds4

About 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile

4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile (PubChem CID 155383782) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile
PubChem CID155383782
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile
SMILESCC(C)(C)C(Nc1ccc(C#N)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H26F3N5O/c1-22(2,3)20(28-17-9-7-16(15-27)8-10-17)21(32)31-13-11-30(12-14-31)19-6-4-5-18(29-19)23(24,25)26/h4-10,20,28H,11-14H2,1-3H3
InChIKeyRNWNOAGFOPTOGL-UHFFFAOYSA-N
XLogP4.15
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]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-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile (CID 155383782) is 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile is CC(C)(C)C(Nc1ccc(C#N)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile?
The InChIKey is RNWNOAGFOPTOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-22(2,3)20(28-17-9-7-16(15-27)8-10-17)21(32)31-13-11-30(12-14-31)19-6-4-5-18(29-19)23(24,25)26/h4-10,20,28H,11-14H2,1-3H3.
What are the key properties of 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile?
4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile has a molecular weight of 445.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-1-oxo-1-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 155383782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).