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

C30H27FN2O3 — CID 44541374

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
SMILESCC(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN2O3/c1-22(28(34)32-21-23-17-19-27(31)20-18-23)29(35)33-36-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,22H,21H2,1H3,(H,32,34)(H,33,35)
InChIKeyCVEIAHCLPBYJRU-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.12
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide (PubChem CID 44541374) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
PubChem CID44541374
Molecular FormulaC30H27FN2O3
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
SMILESCC(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN2O3/c1-22(28(34)32-21-23-17-19-27(31)20-18-23)29(35)33-36-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,22H,21H2,1H3,(H,32,34)(H,33,35)
InChIKeyCVEIAHCLPBYJRU-UHFFFAOYSA-N
XLogP5.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.12
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

(4-Fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
CID 160663584
(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]-2,2-dimethyl-N'-trityloxypropanediamide
CID 44541375
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-(2-fluorobenzyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propanamide
CID 91828465
2-[benzyl(2-oxopropyl)amino]-N-trityloxyacetamide
CID 123566006
1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide
CID 155146387
1-benzyl-N-trityloxypiperidine-4-carboxamide
CID 155146401
N,2-dibenzyl-N'-phenylmethoxypropanediamide
CID 10691700

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide (CID 44541374) is N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide is CC(C(=O)NCc1ccc(F)cc1)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
The InChIKey is CVEIAHCLPBYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-22(28(34)32-21-23-17-19-27(31)20-18-23)29(35)33-36-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,22H,21H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide?
N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide has a molecular weight of 482.56 g/mol, XLogP of 5.12, 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-methyl-N'-trityloxypropanediamide is sourced from PubChem (CID 44541374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).