(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile

C21H20F3N3O2 — CID 143505949

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
SMILESCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O2.C8H7N/c1-3-12(2,20)11(19)18-9-5-4-8(7-17)10(6-9)13(14,15)16;1-7-2-4-8(6-9)5-3-7/h4-6,20H,3H2,1-2H3,(H,18,19);2-5H,1H3/t12-;/m0./s1
InChIKeyRKZXTNLVLQNANN-YDALLXLXSA-N
MW403.40 g/mol
LogP4.54
Rot. Bonds3

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile (PubChem CID 143505949) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
PubChem CID143505949
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
SMILESCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O2.C8H7N/c1-3-12(2,20)11(19)18-9-5-4-8(7-17)10(6-9)13(14,15)16;1-7-2-4-8(6-9)5-3-7/h4-6,20H,3H2,1-2H3,(H,18,19);2-5H,1H3/t12-;/m0./s1
InChIKeyRKZXTNLVLQNANN-YDALLXLXSA-N
XLogP4.54
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile (CID 143505949) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile is CC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile?
The InChIKey is RKZXTNLVLQNANN-YDALLXLXSA-N. The full InChI is InChI=1S/C13H13F3N2O2.C8H7N/c1-3-12(2,20)11(19)18-9-5-4-8(7-17)10(6-9)13(14,15)16;1-7-2-4-8(6-9)5-3-7/h4-6,20H,3H2,1-2H3,(H,18,19);2-5H,1H3/t12-;/m0./s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile has a molecular weight of 403.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile is sourced from PubChem (CID 143505949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).