2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide

C37H33FN2O3 — CID 44541507

IUPAC2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
SMILESCC(Cc1ccccc1)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33FN2O3/c1-36(26-28-14-6-2-7-15-28,34(41)39-27-29-22-24-33(38)25-23-29)35(42)40-43-37(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26-27H2,1H3,(H,39,41)(H,40,42)
InChIKeyJGSFDXRSWAIZEC-UHFFFAOYSA-N
MW572.68 g/mol
LogP6.73
Rot. Bonds11

About 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide

2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide (PubChem CID 44541507) has the molecular formula C37H33FN2O3 and a molecular weight of 572.68 g/mol. Its IUPAC name is 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
PubChem CID44541507
Molecular FormulaC37H33FN2O3
Molecular Weight572.68 g/mol
Exact Mass572.25
IUPAC Name2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
SMILESCC(Cc1ccccc1)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33FN2O3/c1-36(26-28-14-6-2-7-15-28,34(41)39-27-29-22-24-33(38)25-23-29)35(42)40-43-37(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26-27H2,1H3,(H,39,41)(H,40,42)
InChIKeyJGSFDXRSWAIZEC-UHFFFAOYSA-N
XLogP6.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-N-[(4-fluorophenyl)methyl]-N'-trityloxypropanediamide
CID 16114775
(2E)-2-benzylidene-N-[(4-fluorophenyl)methyl]-N'-trityloxypropanediamide
CID 16116065
N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
CID 44541374
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
CID 44541375
1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
CID 44541629
1-N'-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
CID 44541630
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
CID 23141033
1-N,1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclohexane-1,1-dicarboxamide
CID 66923397
1-N,1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]cyclohexane-1,1-dicarboxamide
CID 66923401
1-N,1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclohexane-1,1-dicarboxamide
CID 66923414
1-N',1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclohexane-1,1-dicarboxamide
CID 66923418
1-N,1-N'-bis[(2R)-1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl]cyclohexane-1,1-dicarboxamide
CID 66923587

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The IUPAC name of 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide (CID 44541507) is 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide.
What is the SMILES notation for 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The canonical SMILES for 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide is CC(Cc1ccccc1)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The InChIKey is JGSFDXRSWAIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN2O3/c1-36(26-28-14-6-2-7-15-28,34(41)39-27-29-22-24-33(38)25-23-29)35(42)40-43-37(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26-27H2,1H3,(H,39,41)(H,40,42).
What are the key properties of 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide has a molecular weight of 572.68 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide is sourced from PubChem (CID 44541507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).