[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol

C40H33F3N2O — CID 102189843

IUPAC[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol
SMILESOC(c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33F3N2O/c41-40(42,43)32-24-22-28(23-25-32)36-27-34(33-19-10-11-20-35(33)44-36)38(46)37-21-12-26-45(37)39(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-11,13-20,22-25,27,37-38,46H,12,21,26H2
InChIKeyIKAJSHXCCFVSSW-UHFFFAOYSA-N
MW614.71 g/mol
LogP9.41
Rot. Bonds7

About [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol

[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol (PubChem CID 102189843) has the molecular formula C40H33F3N2O and a molecular weight of 614.71 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol
PubChem CID102189843
Molecular FormulaC40H33F3N2O
Molecular Weight614.71 g/mol
Exact Mass614.25
IUPAC Name[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol
SMILESOC(c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33F3N2O/c41-40(42,43)32-24-22-28(23-25-32)36-27-34(33-19-10-11-20-35(33)44-36)38(46)37-21-12-26-45(37)39(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-11,13-20,22-25,27,37-38,46H,12,21,26H2
InChIKeyIKAJSHXCCFVSSW-UHFFFAOYSA-N
XLogP9.41
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol (CID 102189843) is [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol is OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)C1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol?
The InChIKey is IKAJSHXCCFVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N2O/c41-40(42,43)32-24-22-28(23-25-32)36-27-34(33-19-10-11-20-35(33)44-36)38(46)37-21-12-26-45(37)39(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-11,13-20,22-25,27,37-38,46H,12,21,26H2.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol?
[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol has a molecular weight of 614.71 g/mol, XLogP of 9.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol is sourced from PubChem (CID 102189843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).