[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate

C26H39Cl2F3N2O5SSi — CID 87198234

IUPAC[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](OC1CCN([C@@H](c2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C2CCNC2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C26H39Cl2F3N2O5SSi/c1-15(2)40(16(3)4,17(5)6)38-18-8-11-33(12-9-18)24(20-7-10-32-25(20)34)23-21(27)13-19(14-22(23)28)37-39(35,36)26(29,30)31/h13-18,20,24H,7-12H2,1-6H3,(H,32,34)/t20?,24-/m1/s1
InChIKeyZZNGLEPPXRBDKA-PIFIWZBESA-N
MW647.66 g/mol
LogP7.06
Rot. Bonds10

About [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87198234) has the molecular formula C26H39Cl2F3N2O5SSi and a molecular weight of 647.66 g/mol. Its IUPAC name is [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87198234
Molecular FormulaC26H39Cl2F3N2O5SSi
Molecular Weight647.66 g/mol
Exact Mass646.17
IUPAC Name[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[Si](OC1CCN([C@@H](c2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C2CCNC2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C26H39Cl2F3N2O5SSi/c1-15(2)40(16(3)4,17(5)6)38-18-8-11-33(12-9-18)24(20-7-10-32-25(20)34)23-21(27)13-19(14-22(23)28)37-39(35,36)26(29,30)31/h13-18,20,24H,7-12H2,1-6H3,(H,32,34)/t20?,24-/m1/s1
InChIKeyZZNGLEPPXRBDKA-PIFIWZBESA-N
XLogP7.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate (CID 87198234) is [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate is CC(C)[Si](OC1CCN([C@@H](c2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C2CCNC2=O)CC1)(C(C)C)C(C)C.
What is the InChIKey of [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZZNGLEPPXRBDKA-PIFIWZBESA-N. The full InChI is InChI=1S/C26H39Cl2F3N2O5SSi/c1-15(2)40(16(3)4,17(5)6)38-18-8-11-33(12-9-18)24(20-7-10-32-25(20)34)23-21(27)13-19(14-22(23)28)37-39(35,36)26(29,30)31/h13-18,20,24H,7-12H2,1-6H3,(H,32,34)/t20?,24-/m1/s1.
What are the key properties of [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 647.66 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87198234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).