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

C19H17F3N2O4S — CID 71046496

IUPACethyl (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
SMILESCCOC(=O)[C@@]12[C@@H]3C=C[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c1-2-28-17(25)18-13-5-3-11(7-13)16(18)10-24(29(18,26)27)14-6-4-12(9-23)15(8-14)19(20,21)22/h3-6,8,11,13,16H,2,7,10H2,1H3/t11-,13+,16-,18+/m0/s1
InChIKeyMPHYZZHDZUXZTF-QRKZQPCCSA-N
MW426.42 g/mol
LogP2.85
Rot. Bonds3

About 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

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 (PubChem CID 71046496) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID71046496
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12[C@@H]3C=C[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c1-2-28-17(25)18-13-5-3-11(7-13)16(18)10-24(29(18,26)27)14-6-4-12(9-23)15(8-14)19(20,21)22/h3-6,8,11,13,16H,2,7,10H2,1H3/t11-,13+,16-,18+/m0/s1
InChIKeyMPHYZZHDZUXZTF-QRKZQPCCSA-N
XLogP2.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(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
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
[(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
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
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
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
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
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,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,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
4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 71010933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12[C@@H]3C=C[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O.
What is the InChIKey of 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?
The InChIKey is MPHYZZHDZUXZTF-QRKZQPCCSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-2-28-17(25)18-13-5-3-11(7-13)16(18)10-24(29(18,26)27)14-6-4-12(9-23)15(8-14)19(20,21)22/h3-6,8,11,13,16H,2,7,10H2,1H3/t11-,13+,16-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71046496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).