(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide

C40H37F3N2O2S — CID 69431272

IUPAC(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C40H37F3N2O2S/c1-44(25-29-14-6-2-7-15-29)39(46)45-26-35(23-34(45)28-47-27-30-22-37(42)38(43)24-36(30)41)48-40(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-22,24,34-35H,23,25-28H2,1H3/t34-,35+/m0/s1
InChIKeyYQPNHOIXJYKMGT-OIDHKYIRSA-N
MW666.81 g/mol
LogP9.04
Rot. Bonds11

About (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide

(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (PubChem CID 69431272) has the molecular formula C40H37F3N2O2S and a molecular weight of 666.81 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
PubChem CID69431272
Molecular FormulaC40H37F3N2O2S
Molecular Weight666.81 g/mol
Exact Mass666.25
IUPAC Name(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C40H37F3N2O2S/c1-44(25-29-14-6-2-7-15-29)39(46)45-26-35(23-34(45)28-47-27-30-22-37(42)38(43)24-36(30)41)48-40(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-22,24,34-35H,23,25-28H2,1H3/t34-,35+/m0/s1
InChIKeyYQPNHOIXJYKMGT-OIDHKYIRSA-N
XLogP9.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 59.04
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 (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (CID 69431272) is (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is CN(Cc1ccccc1)C(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The InChIKey is YQPNHOIXJYKMGT-OIDHKYIRSA-N. The full InChI is InChI=1S/C40H37F3N2O2S/c1-44(25-29-14-6-2-7-15-29)39(46)45-26-35(23-34(45)28-47-27-30-22-37(42)38(43)24-36(30)41)48-40(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-22,24,34-35H,23,25-28H2,1H3/t34-,35+/m0/s1.
What are the key properties of (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide has a molecular weight of 666.81 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 69431272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).