(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile

C17H16F3N3O — CID 95631571

IUPAC(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile
SMILESCC[C@@H](C(=O)[C@@H](C#N)c1nccn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H16F3N3O/c1-2-13(12-6-4-3-5-7-12)15(24)14(10-21)16-22-8-9-23(16)11-17(18,19)20/h3-9,13-14H,2,11H2,1H3/t13-,14-/m1/s1
InChIKeyYSEBXNYUSARLGJ-ZIAGYGMSSA-N
MW335.33 g/mol
LogP3.82
Rot. Bonds6

About (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile

(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile (PubChem CID 95631571) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile.

Molecular Properties

Compound Name(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile
PubChem CID95631571
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile
SMILESCC[C@@H](C(=O)[C@@H](C#N)c1nccn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H16F3N3O/c1-2-13(12-6-4-3-5-7-12)15(24)14(10-21)16-22-8-9-23(16)11-17(18,19)20/h3-9,13-14H,2,11H2,1H3/t13-,14-/m1/s1
InChIKeyYSEBXNYUSARLGJ-ZIAGYGMSSA-N
XLogP3.82
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylimidazol-2-yl)-2-phenylbutan-1-one
CID 114972994
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
CID 81009407
N,N-dimethyl-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-2-phenylacetamide
CID 56510165
1-(1-ethylimidazol-2-yl)-N-methyl-2-phenylbutan-1-amine
CID 115860159
methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
CID 64564775
potassium;2-methylbutan-2-olate;3-(2-methyl-4-pyridinyl)-3-oxo-2-phenylpropanenitrile
CID 158059438
4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
3-[(1-ethylimidazol-2-yl)-phenylmethyl]-1,1-dimethylurea
CID 110460025
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
1-methyl-2-(1-phenylpropyl)imidazole
CID 67056293
(3R)-N-[(1-ethylimidazol-2-yl)methyl]-3-(2-fluorophenyl)-3-phenylpropanamide
CID 42596150
2-phenyl-N-[3-(2-phenylimidazol-1-yl)propyl]butanamide
CID 71789005

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile?
The IUPAC name of (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile (CID 95631571) is (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile.
What is the SMILES notation for (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile?
The canonical SMILES for (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile is CC[C@@H](C(=O)[C@@H](C#N)c1nccn1CC(F)(F)F)c1ccccc1.
What is the InChIKey of (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile?
The InChIKey is YSEBXNYUSARLGJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-2-13(12-6-4-3-5-7-12)15(24)14(10-21)16-22-8-9-23(16)11-17(18,19)20/h3-9,13-14H,2,11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile?
(2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile has a molecular weight of 335.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-oxo-4-phenyl-2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]hexanenitrile is sourced from PubChem (CID 95631571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).