(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide

C19H16F2N2O2 — CID 98460702

IUPAC(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide
SMILESC[C@H](CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N2O2/c1-12(13-6-8-14(20)9-7-13)10-18(24)15(11-22)19(25)23-17-5-3-2-4-16(17)21/h2-9,12,15H,10H2,1H3,(H,23,25)/t12-,15-/m1/s1
InChIKeyXUKHTWTYXCXHAE-IUODEOHRSA-N
MW342.35 g/mol
LogP3.81
Rot. Bonds6

About (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide

(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide (PubChem CID 98460702) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide.

Molecular Properties

Compound Name(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide
PubChem CID98460702
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide
SMILESC[C@H](CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C19H16F2N2O2/c1-12(13-6-8-14(20)9-7-13)10-18(24)15(11-22)19(25)23-17-5-3-2-4-16(17)21/h2-9,12,15H,10H2,1H3,(H,23,25)/t12-,15-/m1/s1
InChIKeyXUKHTWTYXCXHAE-IUODEOHRSA-N
XLogP3.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide
CID 98460700
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554363
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
N-[2-[3-(4-fluorophenyl)butanoylamino]phenyl]benzamide
CID 55919521
(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide
CID 98130558
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
2-cyano-N-(2-fluorophenyl)-2-(5-fluoro-2-pyridinyl)acetamide
CID 86781330
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783017

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide?
The IUPAC name of (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide (CID 98460702) is (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide.
What is the SMILES notation for (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide?
The canonical SMILES for (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide is C[C@H](CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide?
The InChIKey is XUKHTWTYXCXHAE-IUODEOHRSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-12(13-6-8-14(20)9-7-13)10-18(24)15(11-22)19(25)23-17-5-3-2-4-16(17)21/h2-9,12,15H,10H2,1H3,(H,23,25)/t12-,15-/m1/s1.
What are the key properties of (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide?
(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide has a molecular weight of 342.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide is sourced from PubChem (CID 98460702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).