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

C27H28F2N2O4 — CID 58536956

IUPAC3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1)NO
InChIInChI=1S/C27H28F2N2O4/c28-23-13-9-20(10-14-23)27(34,21-11-15-24(29)16-12-21)22-7-5-6-19(18-22)26(33)30-17-4-2-1-3-8-25(32)31-35/h5-7,9-16,18,34-35H,1-4,8,17H2,(H,30,33)(H,31,32)
InChIKeyLLMKLJYVKDDDFV-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.43
Rot. Bonds11

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

3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 58536956) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID58536956
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1)NO
InChIInChI=1S/C27H28F2N2O4/c28-23-13-9-20(10-14-23)27(34,21-11-15-24(29)16-12-21)22-7-5-6-19(18-22)26(33)30-17-4-2-1-3-8-25(32)31-35/h5-7,9-16,18,34-35H,1-4,8,17H2,(H,30,33)(H,31,32)
InChIKeyLLMKLJYVKDDDFV-UHFFFAOYSA-N
XLogP4.43
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.43
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 58536956) is 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1)NO.
What is the InChIKey of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is LLMKLJYVKDDDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c28-23-13-9-20(10-14-23)27(34,21-11-15-24(29)16-12-21)22-7-5-6-19(18-22)26(33)30-17-4-2-1-3-8-25(32)31-35/h5-7,9-16,18,34-35H,1-4,8,17H2,(H,30,33)(H,31,32).
What are the key properties of 3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
3-[bis(4-fluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 482.53 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 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]benzamide is sourced from PubChem (CID 58536956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).