N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide

C32H33N3O4 — CID 140890704

IUPACN-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H33N3O4/c36-31(34-38)13-5-2-8-22-39-30-12-7-6-11-29(30)24-35(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27/h1,3-4,6-7,9-12,14-21,38H,2,5,8,13,22-24H2,(H,34,36)/i23D2
InChIKeyZPPDKBAKGNRURJ-RVWBZSOGSA-N
MW525.65 g/mol
LogP6.04
Rot. Bonds13

About N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide

N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide (PubChem CID 140890704) has the molecular formula C32H33N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
PubChem CID140890704
Molecular FormulaC32H33N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC NameN-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H33N3O4/c36-31(34-38)13-5-2-8-22-39-30-12-7-6-11-29(30)24-35(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27/h1,3-4,6-7,9-12,14-21,38H,2,5,8,13,22-24H2,(H,34,36)/i23D2
InChIKeyZPPDKBAKGNRURJ-RVWBZSOGSA-N
XLogP6.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
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

N-benzyl-N-[deuterio-[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 121270438
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 121270741
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
N-benzyl-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-6-phenylpyridine-3-carboxamide
CID 147892037
N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
CID 157202407
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281167
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
CID 157080664
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-3-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-phenylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 159112498
6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270636

Frequently Asked Questions

What is the IUPAC name of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide (CID 140890704) is N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide is [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide?
The InChIKey is ZPPDKBAKGNRURJ-RVWBZSOGSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-31(34-38)13-5-2-8-22-39-30-12-7-6-11-29(30)24-35(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27/h1,3-4,6-7,9-12,14-21,38H,2,5,8,13,22-24H2,(H,34,36)/i23D2.
What are the key properties of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide?
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide has a molecular weight of 525.65 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 140890704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).