N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide

C26H21F3N4O2 — CID 5349442

IUPACN'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O2/c1-16-14-19(17(2)33(16)23-13-6-5-11-21(23)26(27,28)29)15-30-32-25(35)24(34)31-22-12-7-9-18-8-3-4-10-20(18)22/h3-15H,1-2H3,(H,31,34)(H,32,35)/b30-15+
InChIKeyNDONZYFSRQFSNV-FJEPWZHXSA-N
MW478.47 g/mol
LogP5.35
Rot. Bonds4

About N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide

N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide (PubChem CID 5349442) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide.

Molecular Properties

Compound NameN'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
PubChem CID5349442
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC NameN'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H21F3N4O2/c1-16-14-19(17(2)33(16)23-13-6-5-11-21(23)26(27,28)29)15-30-32-25(35)24(34)31-22-12-7-9-18-8-3-4-10-20(18)22/h3-15H,1-2H3,(H,31,34)(H,32,35)/b30-15+
InChIKeyNDONZYFSRQFSNV-FJEPWZHXSA-N
XLogP5.35
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide?
The IUPAC name of N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide (CID 5349442) is N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide.
What is the SMILES notation for N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide?
The canonical SMILES for N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide is Cc1cc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide?
The InChIKey is NDONZYFSRQFSNV-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-16-14-19(17(2)33(16)23-13-6-5-11-21(23)26(27,28)29)15-30-32-25(35)24(34)31-22-12-7-9-18-8-3-4-10-20(18)22/h3-15H,1-2H3,(H,31,34)(H,32,35)/b30-15+.
What are the key properties of N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide?
N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide has a molecular weight of 478.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide is sourced from PubChem (CID 5349442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).