2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

C37H43F4N5O2 — CID 143191445

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 143191445) has the molecular formula C37H43F4N5O2 and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
• PubChem CID: 143191445
• Molecular Formula: C37H43F4N5O2
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.34
• IUPAC Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
• SMILES: CCCc1ccc(-n2c(C(CCNC)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C37H43F4N5O2/c1-4-8-25-12-15-28(16-13-25)46-35(43-32-11-6-5-10-29(32)36(46)48)33(18-20-42-2)45(22-19-27-9-7-21-44(27)3)34(47)24-26-14-17-30(31(38)23-26)37(39,40)41/h5-6,10-17,23,27,33,42H,4,7-9,18-22,24H2,1-3H3
• InChIKey: NUOJYKFFRQOPKX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 143191445) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CCCc1ccc(-n2c(C(CCNC)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The InChIKey is NUOJYKFFRQOPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F4N5O2/c1-4-8-25-12-15-28(16-13-25)46-35(43-32-11-6-5-10-29(32)36(46)48)33(18-20-42-2)45(22-19-27-9-7-21-44(27)3)34(47)24-26-14-17-30(31(38)23-26)37(39,40)41/h5-6,10-17,23,27,33,42H,4,7-9,18-22,24H2,1-3H3.

What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 665.78 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[3-(methylamino)-1-[4-oxo-3-(4-propylphenyl)quinazolin-2-yl]propyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 143191445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).