(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide

C20H25F3N4O5 — CID 72710871

IUPAC(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C20H25F3N4O5/c21-20(22,23)12-5-4-6-13(11-12)24-18(30)14(7-2-1-3-8-17(29)27-32)26-19(31)15-9-10-16(28)25-15/h4-6,11,14-15,32H,1-3,7-10H2,(H,24,30)(H,25,28)(H,26,31)(H,27,29)/t14-,15+/m0/s1
InChIKeyXVGBJXUAVWXLJX-LSDHHAIUSA-N
MW458.44 g/mol
LogP1.86
Rot. Bonds10

About (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide

(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide (PubChem CID 72710871) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide
PubChem CID72710871
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C20H25F3N4O5/c21-20(22,23)12-5-4-6-13(11-12)24-18(30)14(7-2-1-3-8-17(29)27-32)26-19(31)15-9-10-16(28)25-15/h4-6,11,14-15,32H,1-3,7-10H2,(H,24,30)(H,25,28)(H,26,31)(H,27,29)/t14-,15+/m0/s1
InChIKeyXVGBJXUAVWXLJX-LSDHHAIUSA-N
XLogP1.86
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
(R)-2-(4-fluoro-3-methylphenylamino)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582964
(2R)-2-(4-fluoro-3,5-dimethylanilino)-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345500
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 118721860
Me-D-Pyr-Nle(MeSH)-NHPh(3-Me)
CID 118721862
(R)-2-(4-fluoro-3,5-dimethylphenylamino)-8-(4-fluoro-3-methylphenyl)-N-hydroxyoctanamide
CID 25007686
N'-hydroxy-N-[3-(trifluoromethyl)phenyl]octanediamide
CID 46205433
N-hydroxy-4-[[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]benzamide
CID 57524753
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71538208
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71538211
S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate
CID 71538473
1-[(4-Fluorophenyl)methyl]-N-{3-[methyl(phenyl)amino]propyl}-5-oxopyrrolidine-2-carboxamide
CID 4307375

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide?
The IUPAC name of (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide (CID 72710871) is (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide is O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide?
The InChIKey is XVGBJXUAVWXLJX-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25F3N4O5/c21-20(22,23)12-5-4-6-13(11-12)24-18(30)14(7-2-1-3-8-17(29)27-32)26-19(31)15-9-10-16(28)25-15/h4-6,11,14-15,32H,1-3,7-10H2,(H,24,30)(H,25,28)(H,26,31)(H,27,29)/t14-,15+/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide?
(2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide has a molecular weight of 458.44 g/mol, XLogP of 1.86, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-N-[3-(trifluoromethyl)phenyl]octanediamide is sourced from PubChem (CID 72710871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).