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

C29H32F2N2O4 — CID 58536971

IUPAC4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H32F2N2O4/c1-33(18-6-4-3-5-13-27(34)32-36)28(35)21-14-16-22(17-15-21)29(37-2,23-9-7-11-25(30)19-23)24-10-8-12-26(31)20-24/h7-12,14-17,19-20,36H,3-6,13,18H2,1-2H3,(H,32,34)
InChIKeyHKWZWUVMLKEMRP-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.43
Rot. Bonds12

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

4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 58536971) has the molecular formula C29H32F2N2O4 and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID58536971
Molecular FormulaC29H32F2N2O4
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H32F2N2O4/c1-33(18-6-4-3-5-13-27(34)32-36)28(35)21-14-16-22(17-15-21)29(37-2,23-9-7-11-25(30)19-23)24-10-8-12-26(31)20-24/h7-12,14-17,19-20,36H,3-6,13,18H2,1-2H3,(H,32,34)
InChIKeyHKWZWUVMLKEMRP-UHFFFAOYSA-N
XLogP5.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
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-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
CID 58536943
4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
CID 53339180
N-methyl-N-[7-(methylamino)-7-oxoheptyl]-4-(N-phenylanilino)benzamide
CID 90163549
9-[4-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 58536953
7-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]heptanamide
CID 119796098
9-[4-[bis(4-fluoro-2-methylphenyl)-hydroxymethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 58537022
N-butyl-4-[(3-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 109061451
N-(2-bromoethyl)-3-fluoro-N-methylbenzamide
CID 80659799
3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide
CID 154815656
4-(aminomethyl)-N-[5-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]pentyl]-N-methylbenzamide
CID 119308944
5-(3-fluoro-N-methylanilino)pentanehydrazide
CID 63583475
N-(5-bromopentyl)-N,4-dimethylbenzamide
CID 107206029

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 58536971) is 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is HKWZWUVMLKEMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O4/c1-33(18-6-4-3-5-13-27(34)32-36)28(35)21-14-16-22(17-15-21)29(37-2,23-9-7-11-25(30)19-23)24-10-8-12-26(31)20-24/h7-12,14-17,19-20,36H,3-6,13,18H2,1-2H3,(H,32,34).
What are the key properties of 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 510.58 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 58536971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).