3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one

C24H26F3N3O2 — CID 11698007

IUPAC3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1
InChIInChI=1S/C24H26F3N3O2/c1-3-29-12-6-8-17(14-29)15-30-22(19-9-5-4-7-16(19)2)28-21-11-10-18(32-24(25,26)27)13-20(21)23(30)31/h4-5,7,9-11,13,17H,3,6,8,12,14-15H2,1-2H3
InChIKeyTYPWWUNYYCVRRR-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.00
Rot. Bonds5

About 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one

3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 11698007) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID11698007
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1
InChIInChI=1S/C24H26F3N3O2/c1-3-29-12-6-8-17(14-29)15-30-22(19-9-5-4-7-16(19)2)28-21-11-10-18(32-24(25,26)27)13-20(21)23(30)31/h4-5,7,9-11,13,17H,3,6,8,12,14-15H2,1-2H3
InChIKeyTYPWWUNYYCVRRR-UHFFFAOYSA-N
XLogP5.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one (CID 11698007) is 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one is CCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is TYPWWUNYYCVRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-3-29-12-6-8-17(14-29)15-30-22(19-9-5-4-7-16(19)2)28-21-11-10-18(32-24(25,26)27)13-20(21)23(30)31/h4-5,7,9-11,13,17H,3,6,8,12,14-15H2,1-2H3.
What are the key properties of 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one?
3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 445.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 11698007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).