4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

C16H13F3N2O3S — CID 69268933

IUPAC4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)S2(O)O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14,23-24H,5H2/t8-,9+,13+,14-/m0/s1
InChIKeyDGHJACNSASPYIF-DZLLMUEISA-N
MW370.35 g/mol
LogP3.78
Rot. Bonds1

About 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69268933) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID69268933
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)S2(O)O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14,23-24H,5H2/t8-,9+,13+,14-/m0/s1
InChIKeyDGHJACNSASPYIF-DZLLMUEISA-N
XLogP3.78
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-(trifluoromethyl)-4-[(1S,2R,6R,7R)-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 69266655
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
2-(trifluoromethyl)-4-[(1S,2S,6R,7R,9R)-3,3,9-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268949
2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268533
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268333
4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
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-[(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,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 69268933) is 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)S2(O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DGHJACNSASPYIF-DZLLMUEISA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-11(4-3-10(12)7-20)21-15(22)13-8-1-2-9(5-8)14(13)25(21,23)24/h1-4,6,8-9,13-14,23-24H,5H2/t8-,9+,13+,14-/m0/s1.
What are the key properties of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 370.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6S,7R)-3,3-dihydroxy-5-oxo-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).