5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C17H16F3N3O3 — CID 90739298

IUPAC5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCCC(=O)N1CC2CC1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,25H,2,7-8H2,1H3
InChIKeyBAUAGTVHEDFADB-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.60
Rot. Bonds2

About 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90739298) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90739298
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCCC(=O)N1CC2CC1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,25H,2,7-8H2,1H3
InChIKeyBAUAGTVHEDFADB-UHFFFAOYSA-N
XLogP2.60
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90937431
(7R)-8-[2-(fluoromethyl)benzoyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91471200
(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91119980
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91170027
5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91060859
(6R,7R)-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59810874
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91309566
(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91467217
4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91219564
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90739298) is 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is CCC(=O)N1CC2CC1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is BAUAGTVHEDFADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-2-13(24)21-8-11-7-12(21)14-15(25)23(16(26)22(11)14)10-5-3-4-9(6-10)17(18,19)20/h3-6,11-12,25H,2,7-8H2,1H3.
What are the key properties of 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 367.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90739298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).