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

C31H26F2N2O2 — CID 46046274

IUPAC(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C31H26F2N2O2/c32-27-14-9-25(10-15-27)21-34-30(36)20-24-11-16-29(17-12-24)35(22-26-7-4-8-28(33)19-26)31(37)18-13-23-5-2-1-3-6-23/h1-19H,20-22H2,(H,34,36)/b18-13+
InChIKeyGOQBKXNWVMQRRV-QGOAFFKASA-N
MW496.56 g/mol
LogP6.07
Rot. Bonds9

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

(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 46046274) has the molecular formula C31H26F2N2O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID46046274
Molecular FormulaC31H26F2N2O2
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C31H26F2N2O2/c32-27-14-9-25(10-15-27)21-34-30(36)20-24-11-16-29(17-12-24)35(22-26-7-4-8-28(33)19-26)31(37)18-13-23-5-2-1-3-6-23/h1-19H,20-22H2,(H,34,36)/b18-13+
InChIKeyGOQBKXNWVMQRRV-QGOAFFKASA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.07
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

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 71958009
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46046272
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 46052629
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-4-methylbenzamide
CID 46046244
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
CID 46046236
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 46046322
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide (CID 46046274) is (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is GOQBKXNWVMQRRV-QGOAFFKASA-N. The full InChI is InChI=1S/C31H26F2N2O2/c32-27-14-9-25(10-15-27)21-34-30(36)20-24-11-16-29(17-12-24)35(22-26-7-4-8-28(33)19-26)31(37)18-13-23-5-2-1-3-6-23/h1-19H,20-22H2,(H,34,36)/b18-13+.
What are the key properties of (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 496.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46046274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).