6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H25F4N3O3 — CID 178097077

IUPAC6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)c(F)c2c(=O)[nH]1
InChIInChI=1S/C25H25F4N3O3/c1-13-8-14(2)11-32(10-13)24(34)16-4-6-17(7-5-16)35-12-18-19(25(27,28)29)9-20-21(22(18)26)23(33)31-15(3)30-20/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,30,31,33)
InChIKeyCMJXVJMYOLMSSR-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.09
Rot. Bonds4

About 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097077) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097077
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)c(F)c2c(=O)[nH]1
InChIInChI=1S/C25H25F4N3O3/c1-13-8-14(2)11-32(10-13)24(34)16-4-6-17(7-5-16)35-12-18-19(25(27,28)29)9-20-21(22(18)26)23(33)31-15(3)30-20/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,30,31,33)
InChIKeyCMJXVJMYOLMSSR-UHFFFAOYSA-N
XLogP5.09
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

6-(3-ethoxy-4-methoxy-phenyl)-7-isopropyl-2-methyl-3H-quinazolin-4-one
CID 136094808
6-[4-chloro-3-(2-dimethylamino-ethoxy)-phenyl]-7-isopropyl-2-methyl-3H-quinazoline-4-one
CID 136094797
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135436052
6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one
CID 137298706
5-(4-tert-butylphenoxy)-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]pentanamide
CID 168274349
2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one
CID 137298691
Sdccgsbi-0662538.P001
CID 137298715
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429027
2-[7-(3-Fluoro-benzyloxy)-2-methyl-4-oxo-4H-quinazolin-3-yl]-acetamide
CID 10020180
3-(2-Aminoethyl)-7-[(3-fluorophenyl)methoxy]-2-methylquinazolin-4-one
CID 10338834
(2,3,4,5,6-Pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-methylamino]benzoate
CID 21847767
2-[7-(3-fluoro-benzyloxy)-2-isopropyl-4-oxo-4H-quinazolin-3-yl]-acetamide
CID 21991768

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097077) is 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)c(F)c2c(=O)[nH]1.
What is the InChIKey of 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is CMJXVJMYOLMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c1-13-8-14(2)11-32(10-13)24(34)16-4-6-17(7-5-16)35-12-18-19(25(27,28)29)9-20-21(22(18)26)23(33)31-15(3)30-20/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,30,31,33).
What are the key properties of 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 491.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).