N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C41H37F4N5O6S — CID 58601617

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58601617) has the molecular formula C41H37F4N5O6S and a molecular weight of 803.84 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 58601617
• Molecular Formula: C41H37F4N5O6S
• Molecular Weight: 803.84 g/mol
• Exact Mass: 803.24
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(OC)cc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C41H37F4N5O6S/c1-3-56-31-13-11-29(12-14-31)50-39(48-36-9-5-4-8-33(36)40(50)52)37(20-22-47-57(53,54)32-17-15-30(55-2)16-18-32)49(26-28-7-6-21-46-25-28)38(51)24-27-10-19-34(35(42)23-27)41(43,44)45/h4-19,21,23,25,37,47H,3,20,22,24,26H2,1-2H3
• InChIKey: ZQPRMQXIXCMSMS-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.84
LogP ≤ 5	7.03
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-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 58601617) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(OC)cc3)N(Cc3cccnc3)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-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is ZQPRMQXIXCMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F4N5O6S/c1-3-56-31-13-11-29(12-14-31)50-39(48-36-9-5-4-8-33(36)40(50)52)37(20-22-47-57(53,54)32-17-15-30(55-2)16-18-32)49(26-28-7-6-21-46-25-28)38(51)24-27-10-19-34(35(42)23-27)41(43,44)45/h4-19,21,23,25,37,47H,3,20,22,24,26H2,1-2H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 803.84 g/mol, XLogP of 7.03, 15 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-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58601617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).