4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C26H28FN3O5 — CID 59417031

IUPAC4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C(F)=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28FN3O5/c1-18(31)24(26(33)29-34)28-25(32)22-9-6-19(7-10-22)8-11-23(27)16-20-2-4-21(5-3-20)17-30-12-14-35-15-13-30/h2-7,9-10,16,18,24,31,34H,12-15,17H2,1H3,(H,28,32)(H,29,33)/b23-16-/t18-,24+/m1/s1
InChIKeyVININNLMPLYAAX-KVEHSOFYSA-N
MW481.52 g/mol
LogP1.87
Rot. Bonds7

About 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59417031) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59417031
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C(F)=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28FN3O5/c1-18(31)24(26(33)29-34)28-25(32)22-9-6-19(7-10-22)8-11-23(27)16-20-2-4-21(5-3-20)17-30-12-14-35-15-13-30/h2-7,9-10,16,18,24,31,34H,12-15,17H2,1H3,(H,28,32)(H,29,33)/b23-16-/t18-,24+/m1/s1
InChIKeyVININNLMPLYAAX-KVEHSOFYSA-N
XLogP1.87
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
CID 86643765
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide
CID 155407108
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(2S,3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide;N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide;morpholine
CID 158900751
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
CID 59417117
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile
CID 86643766

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59417031) is 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C(F)=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is VININNLMPLYAAX-KVEHSOFYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-18(31)24(26(33)29-34)28-25(32)22-9-6-19(7-10-22)8-11-23(27)16-20-2-4-21(5-3-20)17-30-12-14-35-15-13-30/h2-7,9-10,16,18,24,31,34H,12-15,17H2,1H3,(H,28,32)(H,29,33)/b23-16-/t18-,24+/m1/s1.
What are the key properties of 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 481.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59417031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).