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

C37H39F3N2O2S — CID 69428390

IUPAC(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCCCCN(C)C(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C37H39F3N2O2S/c1-3-4-20-41(2)36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,21,23,31-32H,3-4,20,22,24-26H2,1-2H3/t31-,32+/m0/s1
InChIKeyQKRRUNXFECXJKR-AJQTZOPKSA-N
MW632.79 g/mol
LogP8.64
Rot. Bonds12

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

(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (PubChem CID 69428390) has the molecular formula C37H39F3N2O2S and a molecular weight of 632.79 g/mol. Its IUPAC name is (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
PubChem CID69428390
Molecular FormulaC37H39F3N2O2S
Molecular Weight632.79 g/mol
Exact Mass632.27
IUPAC Name(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCCCCN(C)C(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C37H39F3N2O2S/c1-3-4-20-41(2)36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,21,23,31-32H,3-4,20,22,24-26H2,1-2H3/t31-,32+/m0/s1
InChIKeyQKRRUNXFECXJKR-AJQTZOPKSA-N
XLogP8.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 58.64
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-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (CID 69428390) is (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is CCCCN(C)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-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The InChIKey is QKRRUNXFECXJKR-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H39F3N2O2S/c1-3-4-20-41(2)36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,21,23,31-32H,3-4,20,22,24-26H2,1-2H3/t31-,32+/m0/s1.
What are the key properties of (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide has a molecular weight of 632.79 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 69428390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).