6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C36H54F3N3O5Si2 — CID 90257600

IUPAC6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C36H54F3N3O5Si2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3
InChIKeyWHAZCXVNKJXSAT-UHFFFAOYSA-N
MW722.01 g/mol
LogP8.25
Rot. Bonds18

About 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 90257600) has the molecular formula C36H54F3N3O5Si2 and a molecular weight of 722.01 g/mol. Its IUPAC name is 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID90257600
Molecular FormulaC36H54F3N3O5Si2
Molecular Weight722.01 g/mol
Exact Mass721.36
IUPAC Name6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C36H54F3N3O5Si2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3
InChIKeyWHAZCXVNKJXSAT-UHFFFAOYSA-N
XLogP8.25
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.01
LogP ≤ 58.25
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 90257600) is 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCOc1cc(-c2ccccc2COCCC2CCN(CC(F)(F)F)CC2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.
What is the InChIKey of 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is WHAZCXVNKJXSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54F3N3O5Si2/c1-48(2,3)19-17-45-26-42-25-40-34-32(35(42)43)21-30(22-33(34)47-27-46-18-20-49(4,5)6)31-10-8-7-9-29(31)23-44-16-13-28-11-14-41(15-12-28)24-36(37,38)39/h7-10,21-22,25,28H,11-20,23-24,26-27H2,1-6H3.
What are the key properties of 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 722.01 g/mol, XLogP of 8.25, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxymethyl]phenyl]-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 90257600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).