1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one

C39H34F3NO2 — CID 160753001

IUPAC1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C39H34F3NO2/c40-39(41,42)37(26-30-16-6-1-7-17-30)27-35(43(36(37)44)28-31-18-8-2-9-19-31)29-45-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35H,26-29H2
InChIKeyRXBLHEBMPJNNEK-UHFFFAOYSA-N
MW605.70 g/mol
LogP8.59
Rot. Bonds10

About 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one

1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 160753001) has the molecular formula C39H34F3NO2 and a molecular weight of 605.70 g/mol. Its IUPAC name is 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID160753001
Molecular FormulaC39H34F3NO2
Molecular Weight605.70 g/mol
Exact Mass605.25
IUPAC Name1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C39H34F3NO2/c40-39(41,42)37(26-30-16-6-1-7-17-30)27-35(43(36(37)44)28-31-18-8-2-9-19-31)29-45-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35H,26-29H2
InChIKeyRXBLHEBMPJNNEK-UHFFFAOYSA-N
XLogP8.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one (CID 160753001) is 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one is O=C1N(Cc2ccccc2)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is RXBLHEBMPJNNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3NO2/c40-39(41,42)37(26-30-16-6-1-7-17-30)27-35(43(36(37)44)28-31-18-8-2-9-19-31)29-45-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35H,26-29H2.
What are the key properties of 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one?
1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 605.70 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-3-(trifluoromethyl)-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 160753001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).