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

C19H15F3N6O4S — CID 69306538

IUPAC4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)c1
InChIInChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,16H,5,7H2,1H3/t12-,14-,16+/m0/s1
InChIKeyDPUPHHJRPLUCBN-DUVNUKRYSA-N
MW480.43 g/mol
LogP1.29
Rot. Bonds3

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

4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69306538) has the molecular formula C19H15F3N6O4S and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID69306538
Molecular FormulaC19H15F3N6O4S
Molecular Weight480.43 g/mol
Exact Mass480.08
IUPAC Name4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)c1
InChIInChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,16H,5,7H2,1H3/t12-,14-,16+/m0/s1
InChIKeyDPUPHHJRPLUCBN-DUVNUKRYSA-N
XLogP1.29
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10152787
4-[3-Methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10175317
4-[3-Methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10311876
4-[3-Methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562448
4-[4,4-Dimethyl-3-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562780
4-[4,4-Dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562928
4-[3-Methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562972
4-[3-Methyl-4-[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]butyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563106
4-[9-(1-Methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87778100
4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91537360
1-[4-Cyano-3-(trifluoromethyl)phenyl]-4-[(1-methyl-1H-imidazol-4-YL)sulfonyl]-2-piperazinecarboxamide
CID 137895847
1-[4-Cyano-3-(trifluoromethyl)phenyl]-N-methyl-4-[(1-methyl-1H-imidazol-4-YL)sulfonyl]-2-piperazinecarboxamide
CID 137895907

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 69306538) is 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-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)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)c1.
What is the InChIKey of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DPUPHHJRPLUCBN-DUVNUKRYSA-N. The full InChI is InChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,16H,5,7H2,1H3/t12-,14-,16+/m0/s1.
What are the key properties of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 480.43 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69306538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).