N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

C31H27FN2O2 — CID 71957937

IUPACN-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C31H27FN2O2/c32-28-17-14-25(15-18-28)22-33-30(35)21-27-12-7-13-29(20-27)34(23-26-10-5-2-6-11-26)31(36)19-16-24-8-3-1-4-9-24/h1-20H,21-23H2,(H,33,35)
InChIKeyLJTPVOIMACVNKV-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.93
Rot. Bonds9

About N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide

N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 71957937) has the molecular formula C31H27FN2O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID71957937
Molecular FormulaC31H27FN2O2
Molecular Weight478.57 g/mol
Exact Mass478.21
IUPAC NameN-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C31H27FN2O2/c32-28-17-14-25(15-18-28)22-33-30(35)21-27-12-7-13-29(20-27)34(23-26-10-5-2-6-11-26)31(36)19-16-24-8-3-1-4-9-24/h1-20H,21-23H2,(H,33,35)
InChIKeyLJTPVOIMACVNKV-UHFFFAOYSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 71958009
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46046272
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957911
2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46056347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (CID 71957937) is N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is O=C(Cc1cccc(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c1)NCc1ccc(F)cc1.
What is the InChIKey of N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is LJTPVOIMACVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O2/c32-28-17-14-25(15-18-28)22-33-30(35)21-27-12-7-13-29(20-27)34(23-26-10-5-2-6-11-26)31(36)19-16-24-8-3-1-4-9-24/h1-20H,21-23H2,(H,33,35).
What are the key properties of N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 478.57 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71957937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).