2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H24F6N4O4 — CID 178097025

IUPAC2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cn3)C(F)(F)F)cc2c(=O)[nH]1
InChIInChI=1S/C25H24F6N4O4/c1-11-9-35(10-12(2)20(11)36)23(38)14-4-5-19(32-8-14)39-21(25(29,30)31)15-6-16-18(7-17(15)24(26,27)28)33-13(3)34-22(16)37/h4-8,11-12,20-21,36H,9-10H2,1-3H3,(H,33,34,37)
InChIKeyQSQSGHUMXHOJEX-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.42
Rot. Bonds4

About 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097025) has the molecular formula C25H24F6N4O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097025
Molecular FormulaC25H24F6N4O4
Molecular Weight558.48 g/mol
Exact Mass558.17
IUPAC Name2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cn3)C(F)(F)F)cc2c(=O)[nH]1
InChIInChI=1S/C25H24F6N4O4/c1-11-9-35(10-12(2)20(11)36)23(38)14-4-5-19(32-8-14)39-21(25(29,30)31)15-6-16-18(7-17(15)24(26,27)28)33-13(3)34-22(16)37/h4-8,11-12,20-21,36H,9-10H2,1-3H3,(H,33,34,37)
InChIKeyQSQSGHUMXHOJEX-UHFFFAOYSA-N
XLogP4.42
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

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
2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178097181
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097540
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097126
6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097155
6-[[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluorophenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097511
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097025) is 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(Oc3ccc(C(=O)N4CC(C)C(O)C(C)C4)cn3)C(F)(F)F)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is QSQSGHUMXHOJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O4/c1-11-9-35(10-12(2)20(11)36)23(38)14-4-5-19(32-8-14)39-21(25(29,30)31)15-6-16-18(7-17(15)24(26,27)28)33-13(3)34-22(16)37/h4-8,11-12,20-21,36H,9-10H2,1-3H3,(H,33,34,37).
What are the key properties of 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 558.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).