N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide

C19H21F2N3O3 — CID 123176699

IUPACN-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide
SMILESC=CC=C(C)C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(N)C(F)F)cc1
InChIInChI=1S/C19H21F2N3O3/c1-4-5-12(2)6-7-13-8-10-14(11-9-13)16(25)23-15(17(26)24-27)19(3,22)18(20)21/h4-5,8-11,15,18,27H,1,22H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyCIBMVKLUADCZSL-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.76
Rot. Bonds6

About N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide

N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide (PubChem CID 123176699) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide
PubChem CID123176699
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC NameN-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide
SMILESC=CC=C(C)C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(N)C(F)F)cc1
InChIInChI=1S/C19H21F2N3O3/c1-4-5-12(2)6-7-13-8-10-14(11-9-13)16(25)23-15(17(26)24-27)19(3,22)18(20)21/h4-5,8-11,15,18,27H,1,22H2,2-3H3,(H,23,25)(H,24,26)
InChIKeyCIBMVKLUADCZSL-UHFFFAOYSA-N
XLogP1.76
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086
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-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
N-[3-amino-3-(difluoromethyl)-1-(hydroxyamino)-1-oxopentan-2-yl]-4-[4-[4-(carbamoylamino)phenyl]buta-1,3-diynyl]benzamide
CID 87074763
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347713
4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 130347615
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347607
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841
4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 87085029
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide?
The IUPAC name of N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide (CID 123176699) is N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide.
What is the SMILES notation for N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide?
The canonical SMILES for N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide is C=CC=C(C)C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(N)C(F)F)cc1.
What is the InChIKey of N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide?
The InChIKey is CIBMVKLUADCZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-4-5-12(2)6-7-13-8-10-14(11-9-13)16(25)23-15(17(26)24-27)19(3,22)18(20)21/h4-5,8-11,15,18,27H,1,22H2,2-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide?
N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide has a molecular weight of 377.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-methylhexa-3,5-dien-1-ynyl)benzamide is sourced from PubChem (CID 123176699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).