dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

C26H37F6NO3 — CID 91743218

IUPACdodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-15-36-24(35)14-12-13-23(34)33-19-20-16-21(25(27,28)29)18-22(17-20)26(30,31)32/h16-18H,2-15,19H2,1H3,(H,33,34)
InChIKeyNGNKPQYCJSKTJO-UHFFFAOYSA-N
MW525.57 g/mol
LogP7.97
Rot. Bonds17

About dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91743218) has the molecular formula C26H37F6NO3 and a molecular weight of 525.57 g/mol. Its IUPAC name is dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namedodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91743218
Molecular FormulaC26H37F6NO3
Molecular Weight525.57 g/mol
Exact Mass525.27
IUPAC Namedodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-15-36-24(35)14-12-13-23(34)33-19-20-16-21(25(27,28)29)18-22(17-20)26(30,31)32/h16-18H,2-15,19H2,1H3,(H,33,34)
InChIKeyNGNKPQYCJSKTJO-UHFFFAOYSA-N
XLogP7.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 57.97
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 dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91743218) is dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is NGNKPQYCJSKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-15-36-24(35)14-12-13-23(34)33-19-20-16-21(25(27,28)29)18-22(17-20)26(30,31)32/h16-18H,2-15,19H2,1H3,(H,33,34).
What are the key properties of dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 525.57 g/mol, XLogP of 7.97, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91743218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).