2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine

C31H28F3NOS — CID 22671596

IUPAC2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine
SMILESFc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)cc1F
InChIInChI=1S/C31H28F3NOS/c32-28-18-30(34)29(33)16-22(28)20-36-21-26-17-27(19-35-26)37-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27,35H,17,19-21H2
InChIKeySPXAMSSSXRLGIT-UHFFFAOYSA-N
MW519.63 g/mol
LogP7.08
Rot. Bonds9

About 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine

2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine (PubChem CID 22671596) has the molecular formula C31H28F3NOS and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine.

Molecular Properties

Compound Name2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine
PubChem CID22671596
Molecular FormulaC31H28F3NOS
Molecular Weight519.63 g/mol
Exact Mass519.18
IUPAC Name2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine
SMILESFc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)cc1F
InChIInChI=1S/C31H28F3NOS/c32-28-18-30(34)29(33)16-22(28)20-36-21-26-17-27(19-35-26)37-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27,35H,17,19-21H2
InChIKeySPXAMSSSXRLGIT-UHFFFAOYSA-N
XLogP7.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine?
The IUPAC name of 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine (CID 22671596) is 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine.
What is the SMILES notation for 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine?
The canonical SMILES for 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine is Fc1cc(F)c(COCC2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)cc1F.
What is the InChIKey of 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine?
The InChIKey is SPXAMSSSXRLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NOS/c32-28-18-30(34)29(33)16-22(28)20-36-21-26-17-27(19-35-26)37-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27,35H,17,19-21H2.
What are the key properties of 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine?
2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine has a molecular weight of 519.63 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine is sourced from PubChem (CID 22671596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).