2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5O — CID 22030029

About 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030029) has the molecular formula C30H29F6N5O and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 22030029
• Molecular Formula: C30H29F6N5O
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.23
• IUPAC Name: 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: CCOC1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C30H29F6N5O/c1-2-42-22-11-15-41(16-12-22)17-13-26-39-25-18-19(27-24(30(34,35)36)4-3-14-37-27)5-10-23(25)28(40-26)38-21-8-6-20(7-9-21)29(31,32)33/h3-10,14,18,22H,2,11-13,15-17H2,1H3,(H,38,39,40)
• InChIKey: JGLFMHMSTFLKLP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030029) is 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCOC1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is JGLFMHMSTFLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O/c1-2-42-22-11-15-41(16-12-22)17-13-26-39-25-18-19(27-24(30(34,35)36)4-3-14-37-27)5-10-23(25)28(40-26)38-21-8-6-20(7-9-21)29(31,32)33/h3-10,14,18,22H,2,11-13,15-17H2,1H3,(H,38,39,40).

What are the key properties of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 589.58 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).