4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C21H25F3N2O2S — CID 162584483

IUPAC4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@@]2(C)S(=O)(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O2S/c1-3-4-5-18-19-13-6-8-15(10-13)20(19,2)29(27,28)26(18)16-9-7-14(12-25)17(11-16)21(22,23)24/h7,9,11,13,15,18-19H,3-6,8,10H2,1-2H3/t13-,15+,18+,19+,20+/m0/s1
InChIKeyMABYVKBXSPZOKU-CWYSQHEVSA-N
MW426.50 g/mol
LogP5.09
Rot. Bonds4

About 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162584483) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162584483
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@@]2(C)S(=O)(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O2S/c1-3-4-5-18-19-13-6-8-15(10-13)20(19,2)29(27,28)26(18)16-9-7-14(12-25)17(11-16)21(22,23)24/h7,9,11,13,15,18-19H,3-6,8,10H2,1-2H3/t13-,15+,18+,19+,20+/m0/s1
InChIKeyMABYVKBXSPZOKU-CWYSQHEVSA-N
XLogP5.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1R,2R,6R,7S)-5-ethyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71046747
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
[(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
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)-3,3-dihydroxy-2-(methoxymethyl)-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69267449
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
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
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-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,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 162584483) is 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-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,5R,6R,7S)-5-butyl-2-methyl-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,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is CCCC[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@@]2(C)S(=O)(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MABYVKBXSPZOKU-CWYSQHEVSA-N. The full InChI is InChI=1S/C21H25F3N2O2S/c1-3-4-5-18-19-13-6-8-15(10-13)20(19,2)29(27,28)26(18)16-9-7-14(12-25)17(11-16)21(22,23)24/h7,9,11,13,15,18-19H,3-6,8,10H2,1-2H3/t13-,15+,18+,19+,20+/m0/s1.
What are the key properties of 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162584483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).