3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

C28H27F6N3O2S — CID 4313599

About 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 4313599) has the molecular formula C28H27F6N3O2S and a molecular weight of 583.60 g/mol. Its IUPAC name is 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
• PubChem CID: 4313599
• Molecular Formula: C28H27F6N3O2S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.17
• IUPAC Name: 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C28H27F6N3O2S/c1-25(2)11-17-12-26(3,14-25)15-36(17)22(38)13-40-24-35-20-7-5-4-6-18(20)23(39)37(24)21-10-16(27(29,30)31)8-9-19(21)28(32,33)34/h4-10,17H,11-15H2,1-3H3
• InChIKey: XKWRAAOAZPSLSZ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?

The IUPAC name of 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (CID 4313599) is 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.

What is the SMILES notation for 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?

The canonical SMILES for 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is CC1(C)CC2CC(C)(CN2C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2C(F)(F)F)C1.

What is the InChIKey of 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?

The InChIKey is XKWRAAOAZPSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O2S/c1-25(2)11-17-12-26(3,14-25)15-36(17)22(38)13-40-24-35-20-7-5-4-6-18(20)23(39)37(24)21-10-16(27(29,30)31)8-9-19(21)28(32,33)34/h4-10,17H,11-15H2,1-3H3.

What are the key properties of 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?

3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 583.60 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4313599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).