1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide

C24H20F3N3O4 — CID 155514541

IUPAC1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide
SMILESCCNC(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H20F3N3O4/c1-2-28-22(31)15-7-9-16(10-8-15)23(32)29-21(24(33)30-34)14-5-3-13(4-6-14)17-11-18(25)20(27)19(26)12-17/h3-12,21,34H,2H2,1H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyMZZBOHICJZVFST-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.50
Rot. Bonds7

About 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide

1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide (PubChem CID 155514541) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide
PubChem CID155514541
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide
SMILESCCNC(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H20F3N3O4/c1-2-28-22(31)15-7-9-16(10-8-15)23(32)29-21(24(33)30-34)14-5-3-13(4-6-14)17-11-18(25)20(27)19(26)12-17/h3-12,21,34H,2H2,1H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyMZZBOHICJZVFST-UHFFFAOYSA-N
XLogP3.50
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide (CID 155514541) is 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide is CCNC(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide?
The InChIKey is MZZBOHICJZVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-2-28-22(31)15-7-9-16(10-8-15)23(32)29-21(24(33)30-34)14-5-3-13(4-6-14)17-11-18(25)20(27)19(26)12-17/h3-12,21,34H,2H2,1H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide?
1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 155514541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).