1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine

C46H41F3N2O2S — CID 139712932

IUPAC1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
SMILESCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C46H41F3N2O2S/c1-34(36-19-21-37(22-20-36)38-23-25-42(26-24-38)46(47,48)49)50-53-30-29-52-43-27-17-35(18-28-43)31-44-32-51(33-54-44)45(39-11-5-2-6-12-39,40-13-7-3-8-14-40)41-15-9-4-10-16-41/h2-28,44H,29-33H2,1H3
InChIKeyZFXHIKVFFJWQFR-UHFFFAOYSA-N
MW742.91 g/mol
LogP11.10
Rot. Bonds13

About 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine

1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine (PubChem CID 139712932) has the molecular formula C46H41F3N2O2S and a molecular weight of 742.91 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
PubChem CID139712932
Molecular FormulaC46H41F3N2O2S
Molecular Weight742.91 g/mol
Exact Mass742.28
IUPAC Name1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
SMILESCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C46H41F3N2O2S/c1-34(36-19-21-37(22-20-36)38-23-25-42(26-24-38)46(47,48)49)50-53-30-29-52-43-27-17-35(18-28-43)31-44-32-51(33-54-44)45(39-11-5-2-6-12-39,40-13-7-3-8-14-40)41-15-9-4-10-16-41/h2-28,44H,29-33H2,1H3
InChIKeyZFXHIKVFFJWQFR-UHFFFAOYSA-N
XLogP11.10
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The IUPAC name of 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine (CID 139712932) is 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine is CC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The InChIKey is ZFXHIKVFFJWQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F3N2O2S/c1-34(36-19-21-37(22-20-36)38-23-25-42(26-24-38)46(47,48)49)50-53-30-29-52-43-27-17-35(18-28-43)31-44-32-51(33-54-44)45(39-11-5-2-6-12-39,40-13-7-3-8-14-40)41-15-9-4-10-16-41/h2-28,44H,29-33H2,1H3.
What are the key properties of 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine has a molecular weight of 742.91 g/mol, XLogP of 11.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)phenyl]phenyl]-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine is sourced from PubChem (CID 139712932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).