1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C21H18F3N3O3 — CID 3828089

IUPAC1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3N3O3/c1-12-6-7-16-13(8-12)10-20(11-26(16)2)17(28)25-19(30)27(18(20)29)15-5-3-4-14(9-15)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,28,30)
InChIKeyCFAXCZDWLWVYAF-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.28
Rot. Bonds1

About 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 3828089) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID3828089
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3N3O3/c1-12-6-7-16-13(8-12)10-20(11-26(16)2)17(28)25-19(30)27(18(20)29)15-5-3-4-14(9-15)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,28,30)
InChIKeyCFAXCZDWLWVYAF-UHFFFAOYSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 3828089) is 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is CFAXCZDWLWVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-6-7-16-13(8-12)10-20(11-26(16)2)17(28)25-19(30)27(18(20)29)15-5-3-4-14(9-15)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,28,30).
What are the key properties of 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 417.39 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 3828089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).