N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide

C31H29FN2O — CID 86294391

IUPACN-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)c1ccc(/C=C/c2ccccc2-c2ccccc2CNC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C31H29FN2O/c1-34(2)28-19-14-23(15-20-28)11-16-25-7-3-5-9-29(25)30-10-6-4-8-26(30)22-33-31(35)21-24-12-17-27(32)18-13-24/h3-20H,21-22H2,1-2H3,(H,33,35)/b16-11+
InChIKeyZCOUMQOQDMWEOT-LFIBNONCSA-N
MW464.58 g/mol
LogP6.59
Rot. Bonds8

About N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide

N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide (PubChem CID 86294391) has the molecular formula C31H29FN2O and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide
PubChem CID86294391
Molecular FormulaC31H29FN2O
Molecular Weight464.58 g/mol
Exact Mass464.23
IUPAC NameN-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)c1ccc(/C=C/c2ccccc2-c2ccccc2CNC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C31H29FN2O/c1-34(2)28-19-14-23(15-20-28)11-16-25-7-3-5-9-29(25)30-10-6-4-8-26(30)22-33-31(35)21-24-12-17-27(32)18-13-24/h3-20H,21-22H2,1-2H3,(H,33,35)/b16-11+
InChIKeyZCOUMQOQDMWEOT-LFIBNONCSA-N
XLogP6.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide (CID 86294391) is N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide is CN(C)c1ccc(/C=C/c2ccccc2-c2ccccc2CNC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ZCOUMQOQDMWEOT-LFIBNONCSA-N. The full InChI is InChI=1S/C31H29FN2O/c1-34(2)28-19-14-23(15-20-28)11-16-25-7-3-5-9-29(25)30-10-6-4-8-26(30)22-33-31(35)21-24-12-17-27(32)18-13-24/h3-20H,21-22H2,1-2H3,(H,33,35)/b16-11+.
What are the key properties of N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide?
N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 464.58 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 86294391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).