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

C25H28F6N6O3 — CID 88872729

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

1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 88872729) has the molecular formula C25H28F6N6O3 and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
• PubChem CID: 88872729
• Molecular Formula: C25H28F6N6O3
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.21
• IUPAC Name: 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
• SMILES: O=C(CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H28F6N6O3/c26-24(27,28)17-3-6-22(32-15-17)35-12-10-34(11-13-35)8-1-2-23(38)36-9-7-19(16-36)33-18-4-5-21(37(39)40)20(14-18)25(29,30)31/h3-6,14-15,19,33H,1-2,7-13,16H2/t19-/m1/s1
• InChIKey: OXJJUEGQRWDTOS-LJQANCHMSA-N
• XLogP: 4.64
• TPSA: 94.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	4.64
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 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 88872729) is 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.

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

The InChIKey is OXJJUEGQRWDTOS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28F6N6O3/c26-24(27,28)17-3-6-22(32-15-17)35-12-10-34(11-13-35)8-1-2-23(38)36-9-7-19(16-36)33-18-4-5-21(37(39)40)20(14-18)25(29,30)31/h3-6,14-15,19,33H,1-2,7-13,16H2/t19-/m1/s1.

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

1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 574.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 88872729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).