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

C18H19F3N2O4S — CID 59707261

IUPAC4-[(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
SMILESCOC[C@@]12[C@@H]3C[C@H]([C@H](O)C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C18H19F3N2O4S/c1-27-9-17-11-4-13(16(24)5-11)15(17)8-23(28(17,25)26)12-3-2-10(7-22)14(6-12)18(19,20)21/h2-3,6,11,13,15-16,24H,4-5,8-9H2,1H3/t11-,13+,15+,16-,17-/m1/s1
InChIKeyLUHCQCQZOTZYCN-HIDABVQQSA-N
MW416.42 g/mol
LogP2.13
Rot. Bonds3

About 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

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 (PubChem CID 59707261) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59707261
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name4-[(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
SMILESCOC[C@@]12[C@@H]3C[C@H]([C@H](O)C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C18H19F3N2O4S/c1-27-9-17-11-4-13(16(24)5-11)15(17)8-23(28(17,25)26)12-3-2-10(7-22)14(6-12)18(19,20)21/h2-3,6,11,13,15-16,24H,4-5,8-9H2,1H3/t11-,13+,15+,16-,17-/m1/s1
InChIKeyLUHCQCQZOTZYCN-HIDABVQQSA-N
XLogP2.13
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R,2R,6R,7S)-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707234
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,2R,6R,7R)-2-(2-methoxyethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 162584480
[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
CID 69277916
N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide
CID 69275686
ethyl (1S,2R,6R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
CID 71046496
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
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,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
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,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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]12[C@@H]3C[C@H]([C@H](O)C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O.
What is the InChIKey of 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?
The InChIKey is LUHCQCQZOTZYCN-HIDABVQQSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-27-9-17-11-4-13(16(24)5-11)15(17)8-23(28(17,25)26)12-3-2-10(7-22)14(6-12)18(19,20)21/h2-3,6,11,13,15-16,24H,4-5,8-9H2,1H3/t11-,13+,15+,16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 416.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59707261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).