(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile

C17H17F3N2O2 — CID 98361679

IUPAC(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
SMILESN#C[C@@H](C(=O)C[C@@H](c1ccccc1)C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)14(12-6-2-1-3-7-12)10-15(23)13(11-21)16(24)22-8-4-5-9-22/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyPYPUQLLKWOYTKB-KBPBESRZSA-N
MW338.33 g/mol
LogP3.05
Rot. Bonds5

About (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile

(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile (PubChem CID 98361679) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile.

Molecular Properties

Compound Name(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
PubChem CID98361679
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
SMILESN#C[C@@H](C(=O)C[C@@H](c1ccccc1)C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)14(12-6-2-1-3-7-12)10-15(23)13(11-21)16(24)22-8-4-5-9-22/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyPYPUQLLKWOYTKB-KBPBESRZSA-N
XLogP3.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
(3,3,3-trifluoro-2-phenylpropyl) piperidine-1-carboxylate
CID 156905517
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 86888015
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
CID 2771542
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
CID 166215010
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
CID 124701197
(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide
CID 95594154

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile?
The IUPAC name of (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile (CID 98361679) is (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile.
What is the SMILES notation for (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile?
The canonical SMILES for (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile is N#C[C@@H](C(=O)C[C@@H](c1ccccc1)C(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile?
The InChIKey is PYPUQLLKWOYTKB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)14(12-6-2-1-3-7-12)10-15(23)13(11-21)16(24)22-8-4-5-9-22/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1.
What are the key properties of (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile?
(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile has a molecular weight of 338.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile is sourced from PubChem (CID 98361679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).