4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

C16H15F3N2O3S — CID 68508178

IUPAC4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12[C@@H]3C=C[C@@H](O3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(O)O
InChIInChI=1S/C16H15F3N2O3S/c1-15-12(13-4-5-14(15)24-13)8-21(25(15,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14,22-23H,8H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyARUUKRFEABCAAP-XGUBFFRZSA-N
MW372.37 g/mol
LogP3.77
Rot. Bonds1

About 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 68508178) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID68508178
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12[C@@H]3C=C[C@@H](O3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(O)O
InChIInChI=1S/C16H15F3N2O3S/c1-15-12(13-4-5-14(15)24-13)8-21(25(15,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14,22-23H,8H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyARUUKRFEABCAAP-XGUBFFRZSA-N
XLogP3.77
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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

4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 70838116
4-[(1R,2R,6R,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529725
1-[(1S,2R,6R,7S,8R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dihydroxy-2-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-8-yl]-3-propan-2-ylurea
CID 69277102
4-[(1S,2R,6R,7R)-3,3-dihydroxy-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511094
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[(1R,2R,6R,7S)-3,3-dihydroxy-2-(methoxymethyl)-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69267449
4-[(1S,2S,6R,7S,9S)-9-isocyano-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707319
4-[(1R,2R,6R,7S,8R)-8-hydroxy-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707261
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-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 162516191

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 68508178) is 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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-2-methyl-10-oxa-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-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12[C@@H]3C=C[C@@H](O3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(O)O.
What is the InChIKey of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ARUUKRFEABCAAP-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-15-12(13-4-5-14(15)24-13)8-21(25(15,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14,22-23H,8H2,1H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-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-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 372.37 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68508178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).