2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C22H32F3N5O3SSi — CID 67998214

IUPAC2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCC[C@@H]1C[C@@H](S(=O)(=O)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C22H32F3N5O3SSi/c1-5-15-10-16(34(31,32)13-22(23,24)25)11-17(15)20-28-27-19-12-26-21-18(30(19)20)6-7-29(21)14-33-8-9-35(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyIAYRXSSIZPIEKE-ZACQAIPSSA-N
MW531.68 g/mol
LogP4.64
Rot. Bonds9

About 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 67998214) has the molecular formula C22H32F3N5O3SSi and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID67998214
Molecular FormulaC22H32F3N5O3SSi
Molecular Weight531.68 g/mol
Exact Mass531.19
IUPAC Name2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCC[C@@H]1C[C@@H](S(=O)(=O)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C22H32F3N5O3SSi/c1-5-15-10-16(34(31,32)13-22(23,24)25)11-17(15)20-28-27-19-12-26-21-18(30(19)20)6-7-29(21)14-33-8-9-35(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyIAYRXSSIZPIEKE-ZACQAIPSSA-N
XLogP4.64
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 67998214) is 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is CC[C@@H]1C[C@@H](S(=O)(=O)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IAYRXSSIZPIEKE-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H32F3N5O3SSi/c1-5-15-10-16(34(31,32)13-22(23,24)25)11-17(15)20-28-27-19-12-26-21-18(30(19)20)6-7-29(21)14-33-8-9-35(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 531.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[(1S,2R,4R)-2-ethyl-4-(2,2,2-trifluoroethylsulfonyl)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 67998214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).