[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride

C31H31ClF3N3O5 — CID 163654693

About [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride

[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 163654693) has the molecular formula C31H31ClF3N3O5 and a molecular weight of 618.05 g/mol. Its IUPAC name is [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride
• PubChem CID: 163654693
• Molecular Formula: C31H31ClF3N3O5
• Molecular Weight: 618.05 g/mol
• Exact Mass: 617.19
• IUPAC Name: [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride
• SMILES: CC(C)C([NH3+])C(=O)OCC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.[Cl-]
• InChI: InChI=1S/C31H30F3N3O5.ClH/c1-19(2)27(35)29(40)42-18-26(38)22-12-10-21(11-13-22)17-37-25-9-4-3-8-24(25)28(39)36(30(37)41)15-14-20-6-5-7-23(16-20)31(32,33)34;/h3-13,16,19,27H,14-15,17-18,35H2,1-2H3;1H
• InChIKey: FUHGFMWLAZCQCP-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.05
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The IUPAC name of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 163654693) is [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride.

What is the SMILES notation for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The canonical SMILES for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride is CC(C)C([NH3+])C(=O)OCC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.[Cl-].

What is the InChIKey of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The InChIKey is FUHGFMWLAZCQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O5.ClH/c1-19(2)27(35)29(40)42-18-26(38)22-12-10-21(11-13-22)17-37-25-9-4-3-8-24(25)28(39)36(30(37)41)15-14-20-6-5-7-23(16-20)31(32,33)34;/h3-13,16,19,27H,14-15,17-18,35H2,1-2H3;1H.

What are the key properties of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride?

[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 618.05 g/mol, XLogP of 0.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 163654693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).