2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide

C21H23ClF3N5O4 — CID 23152013

About 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide

2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide (PubChem CID 23152013) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
• PubChem CID: 23152013
• Molecular Formula: C21H23ClF3N5O4
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
• SMILES: CN1CCN(c2cc(C(F)(F)F)cc(OCCCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)CC1
• InChI: InChI=1S/C21H23ClF3N5O4/c1-28-6-8-29(9-7-28)18-11-14(21(23,24)25)12-19(27-18)34-10-2-5-26-20(31)16-13-15(30(32)33)3-4-17(16)22/h3-4,11-13H,2,5-10H2,1H3,(H,26,31)
• InChIKey: QGAYBURPSWAAKM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide (CID 23152013) is 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide is CN1CCN(c2cc(C(F)(F)F)cc(OCCCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)CC1.

What is the InChIKey of 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?

The InChIKey is QGAYBURPSWAAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c1-28-6-8-29(9-7-28)18-11-14(21(23,24)25)12-19(27-18)34-10-2-5-26-20(31)16-13-15(30(32)33)3-4-17(16)22/h3-4,11-13H,2,5-10H2,1H3,(H,26,31).

What are the key properties of 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide?

2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide has a molecular weight of 501.89 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide is sourced from PubChem (CID 23152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).