6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H24F3N3O4 — CID 178097712

IUPAC6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CCC(C)(O)CC4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H24F3N3O4/c1-14-28-20-12-19(24(25,26)27)16(11-18(20)21(31)29-14)13-34-17-5-3-15(4-6-17)22(32)30-9-7-23(2,33)8-10-30/h3-6,11-12,33H,7-10,13H2,1-2H3,(H,28,29,31)
InChIKeyNYXSMHCMVBIWEJ-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.82
Rot. Bonds4

About 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097712) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097712
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CCC(C)(O)CC4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H24F3N3O4/c1-14-28-20-12-19(24(25,26)27)16(11-18(20)21(31)29-14)13-34-17-5-3-15(4-6-17)22(32)30-9-7-23(2,33)8-10-30/h3-6,11-12,33H,7-10,13H2,1-2H3,(H,28,29,31)
InChIKeyNYXSMHCMVBIWEJ-UHFFFAOYSA-N
XLogP3.82
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097712) is 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(COc3ccc(C(=O)N4CCC(C)(O)CC4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is NYXSMHCMVBIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-14-28-20-12-19(24(25,26)27)16(11-18(20)21(31)29-14)13-34-17-5-3-15(4-6-17)22(32)30-9-7-23(2,33)8-10-30/h3-6,11-12,33H,7-10,13H2,1-2H3,(H,28,29,31).
What are the key properties of 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 475.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).