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

C27H39F6NO3 — CID 91743219

IUPACtridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-37-25(36)15-13-14-24(35)34-20-21-17-22(26(28,29)30)19-23(18-21)27(31,32)33/h17-19H,2-16,20H2,1H3,(H,34,35)
InChIKeyBUPGDKPBZNVDCX-UHFFFAOYSA-N
MW539.60 g/mol
LogP8.36
Rot. Bonds18

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

tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91743219) has the molecular formula C27H39F6NO3 and a molecular weight of 539.60 g/mol. Its IUPAC name is tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91743219
Molecular FormulaC27H39F6NO3
Molecular Weight539.60 g/mol
Exact Mass539.28
IUPAC Nametridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-37-25(36)15-13-14-24(35)34-20-21-17-22(26(28,29)30)19-23(18-21)27(31,32)33/h17-19H,2-16,20H2,1H3,(H,34,35)
InChIKeyBUPGDKPBZNVDCX-UHFFFAOYSA-N
XLogP8.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 58.36
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 tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91743219) is tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is BUPGDKPBZNVDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-37-25(36)15-13-14-24(35)34-20-21-17-22(26(28,29)30)19-23(18-21)27(31,32)33/h17-19H,2-16,20H2,1H3,(H,34,35).
What are the key properties of tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 539.60 g/mol, XLogP of 8.36, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91743219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).