heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C18H24F3NO3 — CID 91726382

IUPACheptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-2-3-4-5-6-12-25-16(23)10-11-22-17(24)14-8-7-9-15(13-14)18(19,20)21/h7-9,13H,2-6,10-12H2,1H3,(H,22,24)
InChIKeyCHMUBIUEDBEBCM-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.34
Rot. Bonds10

About heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726382) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameheptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726382
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nameheptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-2-3-4-5-6-12-25-16(23)10-11-22-17(24)14-8-7-9-15(13-14)18(19,20)21/h7-9,13H,2-6,10-12H2,1H3,(H,22,24)
InChIKeyCHMUBIUEDBEBCM-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726382) is heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is CHMUBIUEDBEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-2-3-4-5-6-12-25-16(23)10-11-22-17(24)14-8-7-9-15(13-14)18(19,20)21/h7-9,13H,2-6,10-12H2,1H3,(H,22,24).
What are the key properties of heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 359.39 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).