2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C41H41F5N4O9 — CID 69158792

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 69158792) has the molecular formula C41H41F5N4O9 and a molecular weight of 828.79 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 69158792
• Molecular Formula: C41H41F5N4O9
• Molecular Weight: 828.79 g/mol
• Exact Mass: 828.28
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• SMILES: CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)o2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C37H35F5N4O3.C4H6O6/c1-2-44-20-18-27(19-21-44)45(22-28-15-16-32(49-28)24-10-13-26(14-11-24)37(40,41)42)34(47)23-46-31-9-4-3-7-29(31)36(48)43-33(46)17-12-25-6-5-8-30(38)35(25)39;5-1(3(7)8)2(6)4(9)10/h3-11,13-16,27H,2,12,17-23H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: NTZFIJYICHDKDT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 186.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.79
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 69158792) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)o2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The InChIKey is NTZFIJYICHDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F5N4O3.C4H6O6/c1-2-44-20-18-27(19-21-44)45(22-28-15-16-32(49-28)24-10-13-26(14-11-24)37(40,41)42)34(47)23-46-31-9-4-3-7-29(31)36(48)43-33(46)17-12-25-6-5-8-30(38)35(25)39;5-1(3(7)8)2(6)4(9)10/h3-11,13-16,27H,2,12,17-23H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 828.79 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69158792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).