N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide

C25H25F3N6O3 — CID 178075530

About N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide

N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide (PubChem CID 178075530) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide
• PubChem CID: 178075530
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide
• SMILES: Cn1ccc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCN2CCN(C=O)CC2)c1
• InChI: InChI=1S/C25H25F3N6O3/c1-32-7-6-18(16-32)2-5-23(36)30-20-14-19(24-29-15-22(31-24)25(26,27)28)3-4-21(20)37-13-12-33-8-10-34(17-35)11-9-33/h3-4,6-7,14-17H,8-13H2,1H3,(H,29,31)(H,30,36)
• InChIKey: NPNWOIHHFGXSQG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 95.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide?

The IUPAC name of N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide (CID 178075530) is N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide.

What is the SMILES notation for N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide?

The canonical SMILES for N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide is Cn1ccc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCN2CCN(C=O)CC2)c1.

What is the InChIKey of N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide?

The InChIKey is NPNWOIHHFGXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-32-7-6-18(16-32)2-5-23(36)30-20-14-19(24-29-15-22(31-24)25(26,27)28)3-4-21(20)37-13-12-33-8-10-34(17-35)11-9-33/h3-4,6-7,14-17H,8-13H2,1H3,(H,29,31)(H,30,36).

What are the key properties of N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide?

N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide has a molecular weight of 514.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide is sourced from PubChem (CID 178075530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).