2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

C17H19F3N2O3S — CID 69267406

IUPAC2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESC[C@H]1[C@@H]2[C@H]3C[C@@H]([C@@H]2S(O)(O)N1c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)C3
InChIInChI=1S/C17H19F3N2O3S/c1-8-15-10-4-12(14(23)5-10)16(15)26(24,25)22(8)11-3-2-9(7-21)13(6-11)17(18,19)20/h2-3,6,8,10,12,14-16,23-25H,4-5H2,1H3/t8-,10-,12+,14+,15+,16-/m0/s1
InChIKeySUTAWLUNMHAGNQ-XUZSCVEJSA-N
MW388.41 g/mol
LogP3.84
Rot. Bonds1

About 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (PubChem CID 69267406) has the molecular formula C17H19F3N2O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
PubChem CID69267406
Molecular FormulaC17H19F3N2O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
SMILESC[C@H]1[C@@H]2[C@H]3C[C@@H]([C@@H]2S(O)(O)N1c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)C3
InChIInChI=1S/C17H19F3N2O3S/c1-8-15-10-4-12(14(23)5-10)16(15)26(24,25)22(8)11-3-2-9(7-21)13(6-11)17(18,19)20/h2-3,6,8,10,12,14-16,23-25H,4-5H2,1H3/t8-,10-,12+,14+,15+,16-/m0/s1
InChIKeySUTAWLUNMHAGNQ-XUZSCVEJSA-N
XLogP3.84
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile with MolForge

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Related Compounds

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-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268954
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
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
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-[(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-[(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-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
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
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 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (CID 69267406) is 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is C[C@H]1[C@@H]2[C@H]3C[C@@H]([C@@H]2S(O)(O)N1c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)C3.
What is the InChIKey of 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
The InChIKey is SUTAWLUNMHAGNQ-XUZSCVEJSA-N. The full InChI is InChI=1S/C17H19F3N2O3S/c1-8-15-10-4-12(14(23)5-10)16(15)26(24,25)22(8)11-3-2-9(7-21)13(6-11)17(18,19)20/h2-3,6,8,10,12,14-16,23-25H,4-5H2,1H3/t8-,10-,12+,14+,15+,16-/m0/s1.
What are the key properties of 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?
2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile has a molecular weight of 388.41 g/mol, XLogP of 3.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is sourced from PubChem (CID 69267406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).