3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide

C22H24F4N4O4S — CID 166062775

IUPAC3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(F)c1)NO
InChIInChI=1S/C22H24F4N4O4S/c23-17-13-14(20(32)27-12-4-2-1-3-5-19(31)30-33)6-11-18(17)29-21(35)28-15-7-9-16(10-8-15)34-22(24,25)26/h6-11,13,33H,1-5,12H2,(H,27,32)(H,30,31)(H2,28,29,35)
InChIKeyNVOIZHYOELSREN-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.72
Rot. Bonds11

About 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide

3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide (PubChem CID 166062775) has the molecular formula C22H24F4N4O4S and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide
PubChem CID166062775
Molecular FormulaC22H24F4N4O4S
Molecular Weight516.52 g/mol
Exact Mass516.15
IUPAC Name3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(F)c1)NO
InChIInChI=1S/C22H24F4N4O4S/c23-17-13-14(20(32)27-12-4-2-1-3-5-19(31)30-33)6-11-18(17)29-21(35)28-15-7-9-16(10-8-15)34-22(24,25)26/h6-11,13,33H,1-5,12H2,(H,27,32)(H,30,31)(H2,28,29,35)
InChIKeyNVOIZHYOELSREN-UHFFFAOYSA-N
XLogP4.72
TPSA111.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062773
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062812
N-[3-(ethylamino)propyl]-3-methyl-4-[4-(trifluoromethoxy)anilino]benzamide
CID 70810463
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
4-bromo-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 35184223

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide?
The IUPAC name of 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide (CID 166062775) is 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide?
The canonical SMILES for 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide is O=C(CCCCCCNC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(F)c1)NO.
What is the InChIKey of 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide?
The InChIKey is NVOIZHYOELSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O4S/c23-17-13-14(20(32)27-12-4-2-1-3-5-19(31)30-33)6-11-18(17)29-21(35)28-15-7-9-16(10-8-15)34-22(24,25)26/h6-11,13,33H,1-5,12H2,(H,27,32)(H,30,31)(H2,28,29,35).
What are the key properties of 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide?
3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide has a molecular weight of 516.52 g/mol, XLogP of 4.72, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide is sourced from PubChem (CID 166062775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).