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

C37H39F3N2O2S — CID 70004429

IUPAC(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCCCCCNC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C37H39F3N2O2S/c1-2-3-13-20-41-36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,21,23,31-32H,2-3,13,20,22,24-26H2,1H3,(H,41,43)/t31-,32+/m0/s1
InChIKeyZGFFPENFSQVFOW-AJQTZOPKSA-N
MW632.79 g/mol
LogP8.69
Rot. Bonds13

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

(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (PubChem CID 70004429) has the molecular formula C37H39F3N2O2S and a molecular weight of 632.79 g/mol. Its IUPAC name is (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
PubChem CID70004429
Molecular FormulaC37H39F3N2O2S
Molecular Weight632.79 g/mol
Exact Mass632.27
IUPAC Name(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
SMILESCCCCCNC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C37H39F3N2O2S/c1-2-3-13-20-41-36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,21,23,31-32H,2-3,13,20,22,24-26H2,1H3,(H,41,43)/t31-,32+/m0/s1
InChIKeyZGFFPENFSQVFOW-AJQTZOPKSA-N
XLogP8.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide (CID 70004429) is (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is CCCCCNC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
The InChIKey is ZGFFPENFSQVFOW-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H39F3N2O2S/c1-2-3-13-20-41-36(43)42-24-32(22-31(42)26-44-25-27-21-34(39)35(40)23-33(27)38)45-37(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-19,21,23,31-32H,2-3,13,20,22,24-26H2,1H3,(H,41,43)/t31-,32+/m0/s1.
What are the key properties of (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide?
(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide has a molecular weight of 632.79 g/mol, XLogP of 8.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 70004429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).