N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C35H39F4N5O6S — CID 11498626

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11498626) has the molecular formula C35H39F4N5O6S and a molecular weight of 733.79 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11498626
• Molecular Formula: C35H39F4N5O6S
• Molecular Weight: 733.79 g/mol
• Exact Mass: 733.26
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C35H39F4N5O6S/c1-3-50-26-11-9-25(10-12-26)44-33(41-30-7-5-4-6-27(30)34(44)46)31(14-15-40-51(2,47)48)43(17-16-42-18-20-49-21-19-42)32(45)23-24-8-13-28(29(36)22-24)35(37,38)39/h4-13,22,31,40H,3,14-21,23H2,1-2H3
• InChIKey: KUBGUECHHJGZBA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 11498626) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is KUBGUECHHJGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N5O6S/c1-3-50-26-11-9-25(10-12-26)44-33(41-30-7-5-4-6-27(30)34(44)46)31(14-15-40-51(2,47)48)43(17-16-42-18-20-49-21-19-42)32(45)23-24-8-13-28(29(36)22-24)35(37,38)39/h4-13,22,31,40H,3,14-21,23H2,1-2H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 733.79 g/mol, XLogP of 4.33, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11498626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).