4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C17H12F6N4O4S — CID 87778835

IUPAC4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)CC(F)(F)F)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H12F6N4O4S/c18-16(19,20)7-32(30,31)25-6-10-4-12(25)13-14(28)27(15(29)26(10)13)9-2-1-8(5-24)11(3-9)17(21,22)23/h1-3,10,12-13H,4,6-7H2/t10-,12-,13+/m0/s1
InChIKeyTUVQJJSBSGCNKE-WCFLWFBJSA-N
MW482.36 g/mol
LogP2.06
Rot. Bonds3

About 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87778835) has the molecular formula C17H12F6N4O4S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87778835
Molecular FormulaC17H12F6N4O4S
Molecular Weight482.36 g/mol
Exact Mass482.05
IUPAC Name4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)CC(F)(F)F)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H12F6N4O4S/c18-16(19,20)7-32(30,31)25-6-10-4-12(25)13-14(28)27(15(29)26(10)13)9-2-1-8(5-24)11(3-9)17(21,22)23/h1-3,10,12-13H,4,6-7H2/t10-,12-,13+/m0/s1
InChIKeyTUVQJJSBSGCNKE-WCFLWFBJSA-N
XLogP2.06
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 58595600
4-[(1S,6R,7R)-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23598962
4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 148910452
4-[(1R,6S)-3,5-dioxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71051582
4-[(1S,6R,7S)-8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69308422
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599016
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599018
4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173274431
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67651392

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 87778835) is 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)CC(F)(F)F)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TUVQJJSBSGCNKE-WCFLWFBJSA-N. The full InChI is InChI=1S/C17H12F6N4O4S/c18-16(19,20)7-32(30,31)25-6-10-4-12(25)13-14(28)27(15(29)26(10)13)9-2-1-8(5-24)11(3-9)17(21,22)23/h1-3,10,12-13H,4,6-7H2/t10-,12-,13+/m0/s1.
What are the key properties of 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 482.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R,7S)-3,5-dioxo-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87778835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).