N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C25H26F3N5O4 — CID 170695509

About N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 170695509) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 170695509
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
• SMILES: CN1CCN(CCNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C25H26F3N5O4/c1-31-11-13-32(14-12-31)10-9-29-24(34)20-16-21(17-5-4-6-18(15-17)37-25(26,27)28)30-23(20)19-7-2-3-8-22(19)33(35)36/h2-8,15-16,30H,9-14H2,1H3,(H,29,34)
• InChIKey: WXXUCJBDKJXTHR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 170695509) is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is WXXUCJBDKJXTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-31-11-13-32(14-12-31)10-9-29-24(34)20-16-21(17-5-4-6-18(15-17)37-25(26,27)28)30-23(20)19-7-2-3-8-22(19)33(35)36/h2-8,15-16,30H,9-14H2,1H3,(H,29,34).

What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).