pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone

C36H35F3N2O2S — CID 22671617

IUPACpyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H35F3N2O2S/c37-32-22-34(39)33(38)20-26(32)24-43-25-30-21-31(23-41(30)35(42)40-18-10-11-19-40)44-36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,20,22,30-31H,10-11,18-19,21,23-25H2
InChIKeyLRDSMCMVACYKJN-UHFFFAOYSA-N
MW616.75 g/mol
LogP8.00
Rot. Bonds9

About pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone

pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone (PubChem CID 22671617) has the molecular formula C36H35F3N2O2S and a molecular weight of 616.75 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone
PubChem CID22671617
Molecular FormulaC36H35F3N2O2S
Molecular Weight616.75 g/mol
Exact Mass616.24
IUPAC Namepyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H35F3N2O2S/c37-32-22-34(39)33(38)20-26(32)24-43-25-30-21-31(23-41(30)35(42)40-18-10-11-19-40)44-36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,20,22,30-31H,10-11,18-19,21,23-25H2
InChIKeyLRDSMCMVACYKJN-UHFFFAOYSA-N
XLogP8.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 58.00
H-Bond Donors ≤ 50
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 pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone (CID 22671617) is pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone is O=C(N1CCCC1)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1COCc1cc(F)c(F)cc1F.
What is the InChIKey of pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone?
The InChIKey is LRDSMCMVACYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O2S/c37-32-22-34(39)33(38)20-26(32)24-43-25-30-21-31(23-41(30)35(42)40-18-10-11-19-40)44-36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,20,22,30-31H,10-11,18-19,21,23-25H2.
What are the key properties of pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone?
pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone has a molecular weight of 616.75 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 22671617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).