4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

C23H29FN2O4 — CID 58536978

IUPAC4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O4/c1-23(29,19-12-14-20(24)15-13-19)18-10-8-17(9-11-18)22(28)26(2)16-6-4-3-5-7-21(27)25-30/h8-15,29-30H,3-7,16H2,1-2H3,(H,25,27)
InChIKeyUTJYGDZLOUACFA-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.61
Rot. Bonds10

About 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536978) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536978
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O4/c1-23(29,19-12-14-20(24)15-13-19)18-10-8-17(9-11-18)22(28)26(2)16-6-4-3-5-7-21(27)25-30/h8-15,29-30H,3-7,16H2,1-2H3,(H,25,27)
InChIKeyUTJYGDZLOUACFA-UHFFFAOYSA-N
XLogP3.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(2-cyanoethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987396
N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
CID 25263223
Cyclohexyl benzamide derivative, 9
CID 15986762
N-[4-(2-carbamoylethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987397
N-[4-(cyanomethyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263219
Cyclohexyl benzamide derivative, 12
CID 25263221
N-(2-cyanoethyl)-N-ethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10133605
N,N-diisobutyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10200929
Piperidin-1-yl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]methanone
CID 10269568
N-benzyl-N-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10271742
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536978) is 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is UTJYGDZLOUACFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-23(29,19-12-14-20(24)15-13-19)18-10-8-17(9-11-18)22(28)26(2)16-6-4-3-5-7-21(27)25-30/h8-15,29-30H,3-7,16H2,1-2H3,(H,25,27).
What are the key properties of 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 416.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-1-hydroxyethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).