(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide

C22H20FN3O3 — CID 1349922

IUPAC(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide
SMILESCCOc1ccc([C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-3-29-19-10-4-15(5-11-19)21(16(12-24)13-25)20(14(2)27)22(28)26-18-8-6-17(23)7-9-18/h4-11,16,20-21H,3H2,1-2H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyJPWYSGZWDCTHSR-LEWJYISDSA-N
MW393.42 g/mol
LogP3.82
Rot. Bonds8

About (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide

(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide (PubChem CID 1349922) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide
PubChem CID1349922
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide
SMILESCCOc1ccc([C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O3/c1-3-29-19-10-4-15(5-11-19)21(16(12-24)13-25)20(14(2)27)22(28)26-18-8-6-17(23)7-9-18/h4-11,16,20-21H,3H2,1-2H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyJPWYSGZWDCTHSR-LEWJYISDSA-N
XLogP3.82
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide
CID 1349924
(2R,3R)-2-acetyl-4,4-dicyano-N-(4-fluorophenyl)-3-naphthalen-2-ylbutanamide
CID 1349937
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809
(2R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740652
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
2-cyano-N-(4-ethoxyphenyl)-3-pyridin-4-ylpropanamide
CID 3313060
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
N-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]acetamide
CID 34529749
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide?
The IUPAC name of (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide (CID 1349922) is (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide?
The canonical SMILES for (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide is CCOc1ccc([C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide?
The InChIKey is JPWYSGZWDCTHSR-LEWJYISDSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-3-29-19-10-4-15(5-11-19)21(16(12-24)13-25)20(14(2)27)22(28)26-18-8-6-17(23)7-9-18/h4-11,16,20-21H,3H2,1-2H3,(H,26,28)/t20-,21+/m0/s1.
What are the key properties of (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide?
(2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide has a molecular weight of 393.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-acetyl-4,4-dicyano-3-(4-ethoxyphenyl)-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 1349922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).