2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one

C26H32F3N5O3 — CID 58577224

About 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one

2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one (PubChem CID 58577224) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 58577224
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1ccc(N2CCN(CC(C)C(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C26H32F3N5O3/c1-18-3-6-22(7-4-18)32-13-11-31(12-14-32)16-19(2)25(35)33-10-9-21(17-33)30-20-5-8-24(34(36)37)23(15-20)26(27,28)29/h3-8,15,19,21,30H,9-14,16-17H2,1-2H3/t19?,21-/m1/s1
• InChIKey: SDHIFGOAPVXOHX-VGAJERRHSA-N
• XLogP: 4.39
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one (CID 58577224) is 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CC(C)C(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one?

The InChIKey is SDHIFGOAPVXOHX-VGAJERRHSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-18-3-6-22(7-4-18)32-13-11-31(12-14-32)16-19(2)25(35)33-10-9-21(17-33)30-20-5-8-24(34(36)37)23(15-20)26(27,28)29/h3-8,15,19,21,30H,9-14,16-17H2,1-2H3/t19?,21-/m1/s1.

What are the key properties of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one?

2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 519.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58577224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).