N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C25H31F3N4O3 — CID 31376727

About N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 31376727) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
• PubChem CID: 31376727
• Molecular Formula: C25H31F3N4O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C25H31F3N4O3/c1-16(2)19-6-5-7-20(17(3)4)24(19)29-23(33)15-30-10-12-31(13-11-30)21-9-8-18(25(26,27)28)14-22(21)32(34)35/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,29,33)
• InChIKey: QTGYGTRJTGXYOQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 31376727) is N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

The InChIKey is QTGYGTRJTGXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-16(2)19-6-5-7-20(17(3)4)24(19)29-23(33)15-30-10-12-31(13-11-30)21-9-8-18(25(26,27)28)14-22(21)32(34)35/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,29,33).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?

N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 31376727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).