4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

C17H18F3N3O3 — CID 11726563

IUPAC4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H18F3N3O3/c1-11-10-22(15(25)16(2,26)17(18,19)20)7-8-23(11)14(24)13-5-3-12(9-21)4-6-13/h3-6,11,26H,7-8,10H2,1-2H3/t11-,16-/m1/s1
InChIKeyCQPMMSAANJNLLH-BDJLRTHQSA-N
MW369.34 g/mol
LogP1.54
Rot. Bonds2

About 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 11726563) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
PubChem CID11726563
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H18F3N3O3/c1-11-10-22(15(25)16(2,26)17(18,19)20)7-8-23(11)14(24)13-5-3-12(9-21)4-6-13/h3-6,11,26H,7-8,10H2,1-2H3/t11-,16-/m1/s1
InChIKeyCQPMMSAANJNLLH-BDJLRTHQSA-N
XLogP1.54
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile (CID 11726563) is 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is CQPMMSAANJNLLH-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-11-10-22(15(25)16(2,26)17(18,19)20)7-8-23(11)14(24)13-5-3-12(9-21)4-6-13/h3-6,11,26H,7-8,10H2,1-2H3/t11-,16-/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile?
4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 369.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 11726563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).