2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C31H31F3N4O3 — CID 170160499

About 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 170160499) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 170160499
• Molecular Formula: C31H31F3N4O3
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc2ncnc(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H31F3N4O3/c1-40-26-18-25-24(17-27(26)41-16-4-15-38-13-2-3-14-38)29(37-19-36-25)22-7-5-20(6-8-22)28(30(35)39)21-9-11-23(12-10-21)31(32,33)34/h5-12,17-19,28H,2-4,13-16H2,1H3,(H2,35,39)
• InChIKey: QXDAMQQDWOGZCN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 170160499) is 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is COc1cc2ncnc(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OCCCN1CCCC1.

What is the InChIKey of 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is QXDAMQQDWOGZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-40-26-18-25-24(17-27(26)41-16-4-15-38-13-2-3-14-38)29(37-19-36-25)22-7-5-20(6-8-22)28(30(35)39)21-9-11-23(12-10-21)31(32,33)34/h5-12,17-19,28H,2-4,13-16H2,1H3,(H2,35,39).

What are the key properties of 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 564.61 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 170160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).