4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

C26H27F8N3O4S — CID 91299667

IUPAC4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CN(CCCS(=O)CCCC(F)(F)C(F)(F)F)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H27F8N3O4S/c1-22-13-36(8-4-10-42(40)9-3-7-24(27,28)26(32,33)34)14-23(2,41-22)19-18(22)20(38)37(21(19)39)16-6-5-15(12-35)17(11-16)25(29,30)31/h5-6,11,38-39H,3-4,7-10,13-14H2,1-2H3/t22-,23+,42?
InChIKeyWYEGYKVFRMXOJZ-FOGMRFMGSA-N
MW629.57 g/mol
LogP5.67
Rot. Bonds9

About 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91299667) has the molecular formula C26H27F8N3O4S and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91299667
Molecular FormulaC26H27F8N3O4S
Molecular Weight629.57 g/mol
Exact Mass629.16
IUPAC Name4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CN(CCCS(=O)CCCC(F)(F)C(F)(F)F)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H27F8N3O4S/c1-22-13-36(8-4-10-42(40)9-3-7-24(27,28)26(32,33)34)14-23(2,41-22)19-18(22)20(38)37(21(19)39)16-6-5-15(12-35)17(11-16)25(29,30)31/h5-6,11,38-39H,3-4,7-10,13-14H2,1-2H3/t22-,23+,42?
InChIKeyWYEGYKVFRMXOJZ-FOGMRFMGSA-N
XLogP5.67
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918
4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 163442842
4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91479128
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate
CID 90956237
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91448516

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91299667) is 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CN(CCCS(=O)CCCC(F)(F)C(F)(F)F)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WYEGYKVFRMXOJZ-FOGMRFMGSA-N. The full InChI is InChI=1S/C26H27F8N3O4S/c1-22-13-36(8-4-10-42(40)9-3-7-24(27,28)26(32,33)34)14-23(2,41-22)19-18(22)20(38)37(21(19)39)16-6-5-15(12-35)17(11-16)25(29,30)31/h5-6,11,38-39H,3-4,7-10,13-14H2,1-2H3/t22-,23+,42?.
What are the key properties of 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 629.57 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91299667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).