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

C28H30F2N2O4 — CID 58536948

IUPAC3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C28H30F2N2O4/c1-32(18-5-3-2-4-9-26(33)31-36)27(34)20-7-6-8-23(19-20)28(35,21-10-14-24(29)15-11-21)22-12-16-25(30)17-13-22/h6-8,10-17,19,35-36H,2-5,9,18H2,1H3,(H,31,33)
InChIKeyPUNGPNWMLLKILJ-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.78
Rot. Bonds11

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

3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536948) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536948
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C28H30F2N2O4/c1-32(18-5-3-2-4-9-26(33)31-36)27(34)20-7-6-8-23(19-20)28(35,21-10-14-24(29)15-11-21)22-12-16-25(30)17-13-22/h6-8,10-17,19,35-36H,2-5,9,18H2,1H3,(H,31,33)
InChIKeyPUNGPNWMLLKILJ-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'-[bis(4-fluorophenyl)(hydroxy)acetyl]-N-ethylbenzohydrazide
CID 1918140
3-[[(4-Fluorophenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132022681
3-[[[2-(Hydroxyamino)-2-oxoethyl]-[(4-phenylphenyl)methyl]amino]methyl]benzoic acid
CID 132053086
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[hydroxy(diphenyl)methyl]benzamide
CID 53340197
US8609678, 4-(bis(4-fluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [81]
CID 53340312
US8609678, 4-(bis(4-fluorophenyl)(methoxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [82]
CID 53340313
US8609678, 4-(1-(4-fluorophenyl)-1-hydroxyethyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [106]
CID 53340546
US8609678, 4-(bis(3-fluorophenyl)(methoxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [105]
CID 53340547
US8609678, 4-(bis(3-fluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [113]
CID 53340548
US8609678, 3-(bis(4-fluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [145]
CID 58536956
US8609678, 4-(bis(3-fluorophenyl)(methoxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [115]
CID 58536971
US8609678, 4-(1-(4-fluorophenyl)-1-methoxyethyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [121]
CID 58536976

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536948) is 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is PUNGPNWMLLKILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-32(18-5-3-2-4-9-26(33)31-36)27(34)20-7-6-8-23(19-20)28(35,21-10-14-24(29)15-11-21)22-12-16-25(30)17-13-22/h6-8,10-17,19,35-36H,2-5,9,18H2,1H3,(H,31,33).
What are the key properties of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
3-[bis(4-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 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).