6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H22F6N4O4 — CID 178098299

About 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098299) has the molecular formula C24H22F6N4O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098299
• Molecular Formula: C24H22F6N4O4
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.15
• IUPAC Name: 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@@H](Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cn3)C(F)(F)F)cc2c(=O)[nH]1
• InChI: InChI=1S/C24H22F6N4O4/c1-11-9-34(10-12(2)37-11)22(36)14-4-5-19(31-8-14)38-20(24(28,29)30)15-6-16-18(7-17(15)23(25,26)27)32-13(3)33-21(16)35/h4-8,11-12,20H,9-10H2,1-3H3,(H,32,33,35)/t11-,12+,20-/m1/s1
• InChIKey: ZDYLAMHJHXDEMU-XAAFQQQXSA-N
• XLogP: 4.58
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098299) is 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@@H](Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cn3)C(F)(F)F)cc2c(=O)[nH]1.

What is the InChIKey of 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is ZDYLAMHJHXDEMU-XAAFQQQXSA-N. The full InChI is InChI=1S/C24H22F6N4O4/c1-11-9-34(10-12(2)37-11)22(36)14-4-5-19(31-8-14)38-20(24(28,29)30)15-6-16-18(7-17(15)23(25,26)27)32-13(3)33-21(16)35/h4-8,11-12,20H,9-10H2,1-3H3,(H,32,33,35)/t11-,12+,20-/m1/s1.

What are the key properties of 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 544.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).