2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide

C20H19F3N4O4 — CID 166959932

IUPAC2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(NC(=O)C(F)(F)F)CCC12
InChIInChI=1S/C20H19F3N4O4/c1-25-14-8-7-12(24-19(31)20(21,22)23)15(11-5-3-2-4-6-11)27(14)26-10-9-13(28)17(29)16(26)18(25)30/h2-6,9-10,12,14-15,29H,7-8H2,1H3,(H,24,31)
InChIKeyYGNWFAWYBQNJQT-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.49
Rot. Bonds2

About 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide

2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide (PubChem CID 166959932) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
PubChem CID166959932
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(NC(=O)C(F)(F)F)CCC12
InChIInChI=1S/C20H19F3N4O4/c1-25-14-8-7-12(24-19(31)20(21,22)23)15(11-5-3-2-4-6-11)27(14)26-10-9-13(28)17(29)16(26)18(25)30/h2-6,9-10,12,14-15,29H,7-8H2,1H3,(H,24,31)
InChIKeyYGNWFAWYBQNJQT-UHFFFAOYSA-N
XLogP1.49
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide with MolForge

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Related Compounds

(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689105
5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
CID 162689031
(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
CID 168831796
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 92859467
3-(2-chlorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666509
11-hydroxy-7,8-dimethyl-3-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688974

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide (CID 166959932) is 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide is CN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(NC(=O)C(F)(F)F)CCC12.
What is the InChIKey of 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide?
The InChIKey is YGNWFAWYBQNJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-25-14-8-7-12(24-19(31)20(21,22)23)15(11-5-3-2-4-6-11)27(14)26-10-9-13(28)17(29)16(26)18(25)30/h2-6,9-10,12,14-15,29H,7-8H2,1H3,(H,24,31).
What are the key properties of 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide?
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide has a molecular weight of 436.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide is sourced from PubChem (CID 166959932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).