1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone

C17H18F3N3O — CID 24733368

IUPAC1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(C)C(c1ccc(C(F)(F)F)cc1)=N2
InChIInChI=1S/C17H18F3N3O/c1-11-15(13-3-5-14(6-4-13)17(18,19)20)22-16(21-11)7-9-23(10-8-16)12(2)24/h3-6H,7-10H2,1-2H3
InChIKeyHFTRFGIGQUZFFN-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.31
Rot. Bonds1

About 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone

1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone (PubChem CID 24733368) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone
PubChem CID24733368
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(C)C(c1ccc(C(F)(F)F)cc1)=N2
InChIInChI=1S/C17H18F3N3O/c1-11-15(13-3-5-14(6-4-13)17(18,19)20)22-16(21-11)7-9-23(10-8-16)12(2)24/h3-6H,7-10H2,1-2H3
InChIKeyHFTRFGIGQUZFFN-UHFFFAOYSA-N
XLogP3.31
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone?
The IUPAC name of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone (CID 24733368) is 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone?
The canonical SMILES for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone is CC(=O)N1CCC2(CC1)N=C(C)C(c1ccc(C(F)(F)F)cc1)=N2.
What is the InChIKey of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone?
The InChIKey is HFTRFGIGQUZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-11-15(13-3-5-14(6-4-13)17(18,19)20)22-16(21-11)7-9-23(10-8-16)12(2)24/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone?
1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone has a molecular weight of 337.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]ethanone is sourced from PubChem (CID 24733368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).