4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide

C31H33FN3O3+ — CID 178150232

About 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide (PubChem CID 178150232) has the molecular formula C31H33FN3O3+ and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
• PubChem CID: 178150232
• Molecular Formula: C31H33FN3O3+
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
• SMILES: C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)Nc3ccccc3)c(C)c2)c2ccc(C)c(F)c2)CC1
• InChI: InChI=1S/C31H32FN3O3/c1-5-30(36)35-16-15-34(19-23(35)4)20-29(24-12-11-21(2)28(32)18-24)38-26-13-14-27(22(3)17-26)31(37)33-25-9-7-6-8-10-25/h5-14,17-18,29H,1,15-16,19-20H2,2-4H3/p+1/t29-/m1/s1
• InChIKey: CZRNLAMGINFQNU-GDLZYMKVSA-O
• XLogP: 5.32
• TPSA: 61.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide?

The IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide (CID 178150232) is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide.

What is the SMILES notation for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide?

The canonical SMILES for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(C(=O)Nc3ccccc3)c(C)c2)c2ccc(C)c(F)c2)CC1.

What is the InChIKey of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide?

The InChIKey is CZRNLAMGINFQNU-GDLZYMKVSA-O. The full InChI is InChI=1S/C31H32FN3O3/c1-5-30(36)35-16-15-34(19-23(35)4)20-29(24-12-11-21(2)28(32)18-24)38-26-13-14-27(22(3)17-26)31(37)33-25-9-7-6-8-10-25/h5-14,17-18,29H,1,15-16,19-20H2,2-4H3/p+1/t29-/m1/s1.

What are the key properties of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide?

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide has a molecular weight of 514.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 178150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).