2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one

C33H30F4N4O3 — CID 143191449

About 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one

2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 143191449) has the molecular formula C33H30F4N4O3 and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one
• PubChem CID: 143191449
• Molecular Formula: C33H30F4N4O3
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one
• SMILES: COc1ccc(-n2c(CCC(CCCc3cnc[nH]3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C33H30F4N4O3/c1-44-25-13-11-24(12-14-25)41-31(40-29-8-3-2-7-26(29)32(41)43)16-10-22(5-4-6-23-19-38-20-39-23)30(42)18-21-9-15-27(28(34)17-21)33(35,36)37/h2-3,7-9,11-15,17,19-20,22H,4-6,10,16,18H2,1H3,(H,38,39)
• InChIKey: UJZIBUCRTTWZTJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one?

The IUPAC name of 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 143191449) is 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one.

What is the SMILES notation for 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one?

The canonical SMILES for 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(CCC(CCCc3cnc[nH]3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one?

The InChIKey is UJZIBUCRTTWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N4O3/c1-44-25-13-11-24(12-14-25)41-31(40-29-8-3-2-7-26(29)32(41)43)16-10-22(5-4-6-23-19-38-20-39-23)30(42)18-21-9-15-27(28(34)17-21)33(35,36)37/h2-3,7-9,11-15,17,19-20,22H,4-6,10,16,18H2,1H3,(H,38,39).

What are the key properties of 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one?

2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 606.62 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-6-(1H-imidazol-5-yl)hexyl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 143191449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).