N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide

C19H23F2N3O5 — CID 171510026

IUPACN-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
SMILESC[C@@](O)(C(F)F)C(NC(=O)c1ccc(C#CCN2CCOCC2)cc1)C(=O)NO
InChIInChI=1S/C19H23F2N3O5/c1-19(27,18(20)21)15(17(26)23-28)22-16(25)14-6-4-13(5-7-14)3-2-8-24-9-11-29-12-10-24/h4-7,15,18,27-28H,8-12H2,1H3,(H,22,25)(H,23,26)/t15?,19-/m0/s1
InChIKeyCFZCXCRQEGGSNW-FUBQLUNQSA-N
MW411.41 g/mol
LogP-0.01
Rot. Bonds6

About N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide

N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide (PubChem CID 171510026) has the molecular formula C19H23F2N3O5 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
PubChem CID171510026
Molecular FormulaC19H23F2N3O5
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC NameN-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
SMILESC[C@@](O)(C(F)F)C(NC(=O)c1ccc(C#CCN2CCOCC2)cc1)C(=O)NO
InChIInChI=1S/C19H23F2N3O5/c1-19(27,18(20)21)15(17(26)23-28)22-16(25)14-6-4-13(5-7-14)3-2-8-24-9-11-29-12-10-24/h4-7,15,18,27-28H,8-12H2,1H3,(H,22,25)(H,23,26)/t15?,19-/m0/s1
InChIKeyCFZCXCRQEGGSNW-FUBQLUNQSA-N
XLogP-0.01
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-0.01
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)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
[[(2S,3S)-4,4-difluoro-3-hydroxy-3-methyl-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]butanoyl]amino] 2,2-dimethylpropanoate
CID 138675299
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(1-methylaziridin-2-yl)ethynyl]benzamide;ethene
CID 171509950
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(dimethylamino)methyl]phenyl]ethynyl]benzamide
CID 130347776
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]benzamide
CID 59417412
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 88583954
4-[6-(3-fluoropyrrolidin-1-yl)hexa-1,3-diynyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86298350

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The IUPAC name of N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide (CID 171510026) is N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide.
What is the SMILES notation for N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The canonical SMILES for N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide is C[C@@](O)(C(F)F)C(NC(=O)c1ccc(C#CCN2CCOCC2)cc1)C(=O)NO.
What is the InChIKey of N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The InChIKey is CFZCXCRQEGGSNW-FUBQLUNQSA-N. The full InChI is InChI=1S/C19H23F2N3O5/c1-19(27,18(20)21)15(17(26)23-28)22-16(25)14-6-4-13(5-7-14)3-2-8-24-9-11-29-12-10-24/h4-7,15,18,27-28H,8-12H2,1H3,(H,22,25)(H,23,26)/t15?,19-/m0/s1.
What are the key properties of N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide?
N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide has a molecular weight of 411.41 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide is sourced from PubChem (CID 171510026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).