4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde

C28H24F6N6O — CID 22030448

About 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde

4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde (PubChem CID 22030448) has the molecular formula C28H24F6N6O and a molecular weight of 574.53 g/mol. Its IUPAC name is 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
• PubChem CID: 22030448
• Molecular Formula: C28H24F6N6O
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.19
• IUPAC Name: 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C28H24F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-10-35-25)16-23(21)37-24(38-26)9-11-39-12-14-40(17-41)15-13-39/h1-8,10,16-17H,9,11-15H2,(H,36,37,38)
• InChIKey: XKNZRMHCRXOOJZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde (CID 22030448) is 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde is O=CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?

The InChIKey is XKNZRMHCRXOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-10-35-25)16-23(21)37-24(38-26)9-11-39-12-14-40(17-41)15-13-39/h1-8,10,16-17H,9,11-15H2,(H,36,37,38).

What are the key properties of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?

4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde has a molecular weight of 574.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 22030448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).