2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol

C28H26F6N6O — CID 22030140

About 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 22030140) has the molecular formula C28H26F6N6O and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 22030140
• Molecular Formula: C28H26F6N6O
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C28H26F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-9-35-25)16-23(21)37-24(38-26)17-40-12-10-39(11-13-40)14-15-41/h1-9,16,41H,10-15,17H2,(H,36,37,38)
• InChIKey: SGRVSEMOFFZVAK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol (CID 22030140) is 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol?

The InChIKey is SGRVSEMOFFZVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-9-35-25)16-23(21)37-24(38-26)17-40-12-10-39(11-13-40)14-15-41/h1-9,16,41H,10-15,17H2,(H,36,37,38).

What are the key properties of 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol?

2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 576.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 22030140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).