(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide

C17H20BrFN2O2 — CID 99633120

IUPAC(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide
SMILESCCCCNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H20BrFN2O2/c1-3-4-7-21-17(23)13(10-20)16(22)11(2)8-12-5-6-15(19)14(18)9-12/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,13-/m1/s1
InChIKeyJOZWGFITHOYPDP-DGCLKSJQSA-N
MW383.26 g/mol
LogP3.39
Rot. Bonds8

About (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide

(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide (PubChem CID 99633120) has the molecular formula C17H20BrFN2O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide.

Molecular Properties

Compound Name(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide
PubChem CID99633120
Molecular FormulaC17H20BrFN2O2
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Name(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide
SMILESCCCCNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H20BrFN2O2/c1-3-4-7-21-17(23)13(10-20)16(22)11(2)8-12-5-6-15(19)14(18)9-12/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,13-/m1/s1
InChIKeyJOZWGFITHOYPDP-DGCLKSJQSA-N
XLogP3.39
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
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(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
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(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
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CID 119742387
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
2-(3-bromo-4-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 60526818
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119432592
1-(3-bromo-4-fluorophenyl)-N-methylnonan-2-amine
CID 115819004
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CID 63523291

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide?
The IUPAC name of (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide (CID 99633120) is (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide.
What is the SMILES notation for (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide?
The canonical SMILES for (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide is CCCCNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide?
The InChIKey is JOZWGFITHOYPDP-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H20BrFN2O2/c1-3-4-7-21-17(23)13(10-20)16(22)11(2)8-12-5-6-15(19)14(18)9-12/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,21,23)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide?
(2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide has a molecular weight of 383.26 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-(3-bromo-4-fluorophenyl)-N-butyl-2-cyano-4-methyl-3-oxopentanamide is sourced from PubChem (CID 99633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).