(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine

C40H38F2N6O3 — CID 157074935

About (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine

(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine (PubChem CID 157074935) has the molecular formula C40H38F2N6O3 and a molecular weight of 688.78 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine.

Molecular Properties

• Compound Name: (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine
• PubChem CID: 157074935
• Molecular Formula: C40H38F2N6O3
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.30
• IUPAC Name: (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine
• SMILES: C[C@H](N)c1cccc(-n2ccnc2)c1.C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2ccnc2)c1.O=C(O)/C=C/c1ccccc1F
• InChI: InChI=1S/C20H18FN3O.C11H13N3.C9H7FO2/c1-15(17-6-4-7-18(13-17)24-12-11-22-14-24)23-20(25)10-9-16-5-2-3-8-19(16)21;1-9(12)10-3-2-4-11(7-10)14-6-5-13-8-14;10-8-4-2-1-3-7(8)5-6-9(11)12/h2-15H,1H3,(H,23,25);2-9H,12H2,1H3;1-6H,(H,11,12)/b10-9+;;6-5+/t15-;9-;/m00./s1
• InChIKey: ACWDEHVSFSPUNG-AUDCKQFZSA-N
• XLogP: 7.72
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine?

The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine (CID 157074935) is (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine.

What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine?

The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine is C[C@H](N)c1cccc(-n2ccnc2)c1.C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2ccnc2)c1.O=C(O)/C=C/c1ccccc1F.

What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine?

The InChIKey is ACWDEHVSFSPUNG-AUDCKQFZSA-N. The full InChI is InChI=1S/C20H18FN3O.C11H13N3.C9H7FO2/c1-15(17-6-4-7-18(13-17)24-12-11-22-14-24)23-20(25)10-9-16-5-2-3-8-19(16)21;1-9(12)10-3-2-4-11(7-10)14-6-5-13-8-14;10-8-4-2-1-3-7(8)5-6-9(11)12/h2-15H,1H3,(H,23,25);2-9H,12H2,1H3;1-6H,(H,11,12)/b10-9+;;6-5+/t15-;9-;/m00./s1.

What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine?

(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine has a molecular weight of 688.78 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine is sourced from PubChem (CID 157074935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).