(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide

C32H27FN2O2 — CID 158983384

IUPAC(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H27FN2O2/c33-27-13-10-23(11-14-27)29(32(37)35-28-15-16-28)18-21-6-8-24(9-7-21)31(36)20-26-19-25(12-17-30(26)34)22-4-2-1-3-5-22/h1-14,17-19,28H,15-16,20,34H2,(H,35,37)/b29-18+
InChIKeyQBPOUXOHRFPYGN-RDRPBHBLSA-N
MW490.58 g/mol
LogP6.32
Rot. Bonds8

About (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide

(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide (PubChem CID 158983384) has the molecular formula C32H27FN2O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide
PubChem CID158983384
Molecular FormulaC32H27FN2O2
Molecular Weight490.58 g/mol
Exact Mass490.21
IUPAC Name(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H27FN2O2/c33-27-13-10-23(11-14-27)29(32(37)35-28-15-16-28)18-21-6-8-24(9-7-21)31(36)20-26-19-25(12-17-30(26)34)22-4-2-1-3-5-22/h1-14,17-19,28H,15-16,20,34H2,(H,35,37)/b29-18+
InChIKeyQBPOUXOHRFPYGN-RDRPBHBLSA-N
XLogP6.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide (CID 158983384) is (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide is Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide?
The InChIKey is QBPOUXOHRFPYGN-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H27FN2O2/c33-27-13-10-23(11-14-27)29(32(37)35-28-15-16-28)18-21-6-8-24(9-7-21)31(36)20-26-19-25(12-17-30(26)34)22-4-2-1-3-5-22/h1-14,17-19,28H,15-16,20,34H2,(H,35,37)/b29-18+.
What are the key properties of (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide?
(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide has a molecular weight of 490.58 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 158983384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).