4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

C28H30F2N2O4 — CID 53340548

IUPAC4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H30F2N2O4/c1-32(17-5-3-2-4-12-26(33)31-36)27(34)20-13-15-21(16-14-20)28(35,22-8-6-10-24(29)18-22)23-9-7-11-25(30)19-23/h6-11,13-16,18-19,35-36H,2-5,12,17H2,1H3,(H,31,33)
InChIKeyKITAZNKMPXCMAF-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.78
Rot. Bonds11

About 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 53340548) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID53340548
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H30F2N2O4/c1-32(17-5-3-2-4-12-26(33)31-36)27(34)20-13-15-21(16-14-20)28(35,22-8-6-10-24(29)18-22)23-9-7-11-25(30)19-23/h6-11,13-16,18-19,35-36H,2-5,12,17H2,1H3,(H,31,33)
InChIKeyKITAZNKMPXCMAF-UHFFFAOYSA-N
XLogP4.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.78
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
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
Cyclohexyl benzamide derivative, 12
CID 25263221
N,N-diisobutyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10200929
N-benzyl-N-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10271742
(S)-N-[trans-4-(4-Cyanophenyl)cyclohexyl]-4-[1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-cyclopropylbenzamide
CID 24895658
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661
N-{4-[(1-carbamoylcyclopropyl)methyl]cyclohexyl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263222
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
N'-[bis(4-fluorophenyl)(hydroxy)acetyl]-N-ethylbenzohydrazide
CID 1918140
N-methyl-N-phenethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 11632811

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 53340548) is 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1.
What is the InChIKey of 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is KITAZNKMPXCMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-32(17-5-3-2-4-12-26(33)31-36)27(34)20-13-15-21(16-14-20)28(35,22-8-6-10-24(29)18-22)23-9-7-11-25(30)19-23/h6-11,13-16,18-19,35-36H,2-5,12,17H2,1H3,(H,31,33).
What are the key properties of 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 496.55 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 53340548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).