2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

C27H29FN2O4 — CID 133236162

IUPAC2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESO=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C27H29FN2O4/c28-23-14-12-22(13-15-23)19-30(26(32)20-34-24-10-5-2-6-11-24)25(27(33)29-16-7-17-31)18-21-8-3-1-4-9-21/h1-6,8-15,25,31H,7,16-20H2,(H,29,33)
InChIKeyRRTZGEKPUJUQQI-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.34
Rot. Bonds12

About 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (PubChem CID 133236162) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
PubChem CID133236162
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESO=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C27H29FN2O4/c28-23-14-12-22(13-15-23)19-30(26(32)20-34-24-10-5-2-6-11-24)25(27(33)29-16-7-17-31)18-21-8-3-1-4-9-21/h1-6,8-15,25,31H,7,16-20H2,(H,29,33)
InChIKeyRRTZGEKPUJUQQI-UHFFFAOYSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214190
(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100660186
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-2-phenylacetamide
CID 133238329
(2S)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741772
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212225
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665126
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232320
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392
2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172805
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133236167
2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132615310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (CID 133236162) is 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is O=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The InChIKey is RRTZGEKPUJUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c28-23-14-12-22(13-15-23)19-30(26(32)20-34-24-10-5-2-6-11-24)25(27(33)29-16-7-17-31)18-21-8-3-1-4-9-21/h1-6,8-15,25,31H,7,16-20H2,(H,29,33).
What are the key properties of 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide has a molecular weight of 464.54 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133236162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).