N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide

C20H15F5N2O3 — CID 155155759

IUPACN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide
SMILESO=C(/C=C/c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1)NO
InChIInChI=1S/C20H15F5N2O3/c21-15-14(16(22)18(24)19(25)17(15)23)20(29)27(12-6-7-12)9-11-3-1-10(2-4-11)5-8-13(28)26-30/h1-5,8,12,30H,6-7,9H2,(H,26,28)/b8-5+
InChIKeyRXLARBWYBWXJIF-VMPITWQZSA-N
MW426.34 g/mol
LogP3.71
Rot. Bonds6

About N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide

N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide (PubChem CID 155155759) has the molecular formula C20H15F5N2O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide
PubChem CID155155759
Molecular FormulaC20H15F5N2O3
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC NameN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide
SMILESO=C(/C=C/c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1)NO
InChIInChI=1S/C20H15F5N2O3/c21-15-14(16(22)18(24)19(25)17(15)23)20(29)27(12-6-7-12)9-11-3-1-10(2-4-11)5-8-13(28)26-30/h1-5,8,12,30H,6-7,9H2,(H,26,28)/b8-5+
InChIKeyRXLARBWYBWXJIF-VMPITWQZSA-N
XLogP3.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide (CID 155155759) is N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide is O=C(/C=C/c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1)NO.
What is the InChIKey of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide?
The InChIKey is RXLARBWYBWXJIF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15F5N2O3/c21-15-14(16(22)18(24)19(25)17(15)23)20(29)27(12-6-7-12)9-11-3-1-10(2-4-11)5-8-13(28)26-30/h1-5,8,12,30H,6-7,9H2,(H,26,28)/b8-5+.
What are the key properties of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide?
N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide has a molecular weight of 426.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide is sourced from PubChem (CID 155155759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).