N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide

C25H18F3N3O2 — CID 5029379

IUPACN'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)18-8-5-9-19(13-18)30-23(32)14-24(33)31-29-15-22-20-10-3-1-6-16(20)12-17-7-2-4-11-21(17)22/h1-13,15H,14H2,(H,30,32)(H,31,33)
InChIKeyRIWTUSCNLQVITQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.49
Rot. Bonds5

About N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 5029379) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID5029379
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC NameN'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)18-8-5-9-19(13-18)30-23(32)14-24(33)31-29-15-22-20-10-3-1-6-16(20)12-17-7-2-4-11-21(17)22/h1-13,15H,14H2,(H,30,32)(H,31,33)
InChIKeyRIWTUSCNLQVITQ-UHFFFAOYSA-N
XLogP5.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
CID 4997402
N'-(cinnamylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3416423
N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 135592720
N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5206380
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822

Frequently Asked Questions

What is the IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 5029379) is N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is RIWTUSCNLQVITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)18-8-5-9-19(13-18)30-23(32)14-24(33)31-29-15-22-20-10-3-1-6-16(20)12-17-7-2-4-11-21(17)22/h1-13,15H,14H2,(H,30,32)(H,31,33).
What are the key properties of N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 449.43 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 5029379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).