1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione

C22H18F3N3O3 — CID 91523205

IUPAC1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione
SMILESCOc1c(C(F)(F)F)cc(N2CCC(=O)NC2=O)c2ncc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C22H18F3N3O3/c1-12-3-5-13(6-4-12)14-9-15-19(26-11-14)17(28-8-7-18(29)27-21(28)30)10-16(20(15)31-2)22(23,24)25/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30)
InChIKeyQATZFYSVSDUCIR-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.68
Rot. Bonds3

About 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione

1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione (PubChem CID 91523205) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione
PubChem CID91523205
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione
SMILESCOc1c(C(F)(F)F)cc(N2CCC(=O)NC2=O)c2ncc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C22H18F3N3O3/c1-12-3-5-13(6-4-12)14-9-15-19(26-11-14)17(28-8-7-18(29)27-21(28)30)10-16(20(15)31-2)22(23,24)25/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30)
InChIKeyQATZFYSVSDUCIR-UHFFFAOYSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione (CID 91523205) is 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione is COc1c(C(F)(F)F)cc(N2CCC(=O)NC2=O)c2ncc(-c3ccc(C)cc3)cc12.
What is the InChIKey of 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione?
The InChIKey is QATZFYSVSDUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-12-3-5-13(6-4-12)14-9-15-19(26-11-14)17(28-8-7-18(29)27-21(28)30)10-16(20(15)31-2)22(23,24)25/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30).
What are the key properties of 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione?
1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione has a molecular weight of 429.40 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 91523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).