8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C25H26F5N3O2 — CID 11955568

About 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 11955568) has the molecular formula C25H26F5N3O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

• Compound Name: 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
• PubChem CID: 11955568
• Molecular Formula: C25H26F5N3O2
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.19
• IUPAC Name: 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
• SMILES: CCC1(CC)CC(O)(C(F)(F)F)C(CNc2ccc(F)c3nc(C)ncc23)c2ccc(F)c(O)c21
• InChI: InChI=1S/C25H26F5N3O2/c1-4-23(5-2)12-24(35,25(28,29)30)16(14-6-7-18(27)22(34)20(14)23)11-32-19-9-8-17(26)21-15(19)10-31-13(3)33-21/h6-10,16,32,34-35H,4-5,11-12H2,1-3H3
• InChIKey: ZVSSCRLROAVUNV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?

The IUPAC name of 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 11955568) is 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

What is the SMILES notation for 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?

The canonical SMILES for 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is CCC1(CC)CC(O)(C(F)(F)F)C(CNc2ccc(F)c3nc(C)ncc23)c2ccc(F)c(O)c21.

What is the InChIKey of 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?

The InChIKey is ZVSSCRLROAVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O2/c1-4-23(5-2)12-24(35,25(28,29)30)16(14-6-7-18(27)22(34)20(14)23)11-32-19-9-8-17(26)21-15(19)10-31-13(3)33-21/h6-10,16,32,34-35H,4-5,11-12H2,1-3H3.

What are the key properties of 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?

8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 495.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-diethyl-2-fluoro-5-[[(8-fluoro-2-methylquinazolin-5-yl)amino]methyl]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 11955568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).