3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide

C27H36F3N3O2 — CID 155547152

IUPAC3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide
SMILESCCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H36F3N3O2/c1-2-3-4-5-6-12-19-33(20-17-25(34)31-22-13-8-7-9-14-22)21-18-26(35)32-24-16-11-10-15-23(24)27(28,29)30/h7-11,13-16H,2-6,12,17-21H2,1H3,(H,31,34)(H,32,35)
InChIKeyHWWSPBADQAJXFE-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.73
Rot. Bonds15

About 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide

3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide (PubChem CID 155547152) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide
PubChem CID155547152
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide
SMILESCCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H36F3N3O2/c1-2-3-4-5-6-12-19-33(20-17-25(34)31-22-13-8-7-9-14-22)21-18-26(35)32-24-16-11-10-15-23(24)27(28,29)30/h7-11,13-16H,2-6,12,17-21H2,1H3,(H,31,34)(H,32,35)
InChIKeyHWWSPBADQAJXFE-UHFFFAOYSA-N
XLogP6.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-3-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 55482287
3-(dipropylamino)-N-phenylpropanamide
CID 52579960
4-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]butanoic acid
CID 119934823
(2-anilino-2-oxoethyl)-ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9031029
3-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-octylamino]-N-phenylpropanamide
CID 78320406
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
N-pentyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108951939
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
2-(pentylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005975
4-[(3-anilino-3-oxopropyl)-propylamino]-N-hydroxybutanamide
CID 155124242

Frequently Asked Questions

What is the IUPAC name of 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide?
The IUPAC name of 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide (CID 155547152) is 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide.
What is the SMILES notation for 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide?
The canonical SMILES for 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide is CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide?
The InChIKey is HWWSPBADQAJXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O2/c1-2-3-4-5-6-12-19-33(20-17-25(34)31-22-13-8-7-9-14-22)21-18-26(35)32-24-16-11-10-15-23(24)27(28,29)30/h7-11,13-16H,2-6,12,17-21H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide?
3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide has a molecular weight of 491.60 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide is sourced from PubChem (CID 155547152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).