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

C31H29FN2O3 — CID 44541375

IUPACN-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
SMILESCC(C)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN2O3/c1-30(2,28(35)33-22-23-18-20-27(32)21-19-23)29(36)34-37-31(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNZUPHGTUYNPGNA-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.51
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide (PubChem CID 44541375) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
PubChem CID44541375
Molecular FormulaC31H29FN2O3
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC NameN-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
SMILESCC(C)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN2O3/c1-30(2,28(35)33-22-23-18-20-27(32)21-19-23)29(36)34-37-31(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNZUPHGTUYNPGNA-UHFFFAOYSA-N
XLogP5.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.51
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
2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
CID 44541507
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
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]-2,2-dimethylpropanediamide
CID 69007583
2-[benzyl(2-oxopropyl)amino]-N-trityloxyacetamide
CID 123566006
N'-[(1R)-2-hydroxy-1,2,2-triphenylethyl]-2,2-dimethylpropanediamide
CID 141117189
N,2-dibenzyl-N'-phenylmethoxypropanediamide
CID 10691700
N-benzyl-2-(2-phenylethyl)-N'-phenylmethoxypropanediamide
CID 10787300

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide (CID 44541375) is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide is CC(C)(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide?
The InChIKey is NZUPHGTUYNPGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-30(2,28(35)33-22-23-18-20-27(32)21-19-23)29(36)34-37-31(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,22H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide?
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide has a molecular weight of 496.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide is sourced from PubChem (CID 44541375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).