N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid

C27H29F3N4O6 — CID 90483964

About N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid

N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 90483964) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90483964
• Molecular Formula: C27H29F3N4O6
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(Cc2cccc3ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N4O4.C2HF3O2/c1-33-24-10-9-21(29(31)32)17-23(24)26-25(30)11-12-27-13-15-28(16-14-27)18-20-7-4-6-19-5-2-3-8-22(19)20;3-2(4,5)1(6)7/h2-10,17H,11-16,18H2,1H3,(H,26,30);(H,6,7)
• InChIKey: CUHGMYSCWCBIIJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid (CID 90483964) is N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(Cc2cccc3ccccc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CUHGMYSCWCBIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4.C2HF3O2/c1-33-24-10-9-21(29(31)32)17-23(24)26-25(30)11-12-27-13-15-28(16-14-27)18-20-7-4-6-19-5-2-3-8-22(19)20;3-2(4,5)1(6)7/h2-10,17H,11-16,18H2,1H3,(H,26,30);(H,6,7).

What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid?

N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90483964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).