4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C25H31F3N6O3 — CID 58576159

About 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58576159) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 58576159
• Molecular Formula: C25H31F3N6O3
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1ccc(N2CCN(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C25H31F3N6O3/c1-18-4-7-23(29-16-18)32-13-11-31(12-14-32)9-2-3-24(35)33-10-8-20(17-33)30-19-5-6-22(34(36)37)21(15-19)25(26,27)28/h4-7,15-16,20,30H,2-3,8-14,17H2,1H3/t20-/m1/s1
• InChIKey: KFTHODFXRPYWFI-HXUWFJFHSA-N
• XLogP: 3.93
• TPSA: 94.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 58576159) is 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is Cc1ccc(N2CCN(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)nc1.

What is the InChIKey of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The InChIKey is KFTHODFXRPYWFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-18-4-7-23(29-16-18)32-13-11-31(12-14-32)9-2-3-24(35)33-10-8-20(17-33)30-19-5-6-22(34(36)37)21(15-19)25(26,27)28/h4-7,15-16,20,30H,2-3,8-14,17H2,1H3/t20-/m1/s1.

What are the key properties of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 520.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58576159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).