4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C16H15F3N4O2 — CID 142104795

IUPAC4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C3CC(CN3)N1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2O
InChIInChI=1S/C16H15F3N4O2/c1-15-12-5-10(7-21-12)23(15)14(25)22(13(15)24)9-3-2-8(6-20)11(4-9)16(17,18)19/h2-4,10,12-13,21,24H,5,7H2,1H3/t10?,12?,13?,15-/m1/s1
InChIKeyXWDYTNPTVPHWLA-BHBYKZDGSA-N
MW352.32 g/mol
LogP1.64
Rot. Bonds1

About 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 142104795) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID142104795
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C3CC(CN3)N1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2O
InChIInChI=1S/C16H15F3N4O2/c1-15-12-5-10(7-21-12)23(15)14(25)22(13(15)24)9-3-2-8(6-20)11(4-9)16(17,18)19/h2-4,10,12-13,21,24H,5,7H2,1H3/t10?,12?,13?,15-/m1/s1
InChIKeyXWDYTNPTVPHWLA-BHBYKZDGSA-N
XLogP1.64
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 162516191
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 142104795) is 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C3CC(CN3)N1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2O.
What is the InChIKey of 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XWDYTNPTVPHWLA-BHBYKZDGSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-15-12-5-10(7-21-12)23(15)14(25)22(13(15)24)9-3-2-8(6-20)11(4-9)16(17,18)19/h2-4,10,12-13,21,24H,5,7H2,1H3/t10?,12?,13?,15-/m1/s1.
What are the key properties of 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 352.32 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142104795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).