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

C25H35F6NO3 — CID 91738002

IUPACundecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H35F6NO3/c1-2-3-4-5-6-7-8-9-10-14-35-23(34)13-11-12-22(33)32-18-19-15-20(24(26,27)28)17-21(16-19)25(29,30)31/h15-17H,2-14,18H2,1H3,(H,32,33)
InChIKeyJIKSORHWBCNMMQ-UHFFFAOYSA-N
MW511.55 g/mol
LogP7.58
Rot. Bonds16

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

undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91738002) has the molecular formula C25H35F6NO3 and a molecular weight of 511.55 g/mol. Its IUPAC name is undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameundecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91738002
Molecular FormulaC25H35F6NO3
Molecular Weight511.55 g/mol
Exact Mass511.25
IUPAC Nameundecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H35F6NO3/c1-2-3-4-5-6-7-8-9-10-14-35-23(34)13-11-12-22(33)32-18-19-15-20(24(26,27)28)17-21(16-19)25(29,30)31/h15-17H,2-14,18H2,1H3,(H,32,33)
InChIKeyJIKSORHWBCNMMQ-UHFFFAOYSA-N
XLogP7.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 57.58
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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Related Compounds

N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
tridecyl 5-[(2-methoxyphenyl)methylamino]-5-oxopentanoate
CID 91715527
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
dodecyl 3-(octanoylamino)propanoate
CID 91714455
6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
CID 144696098
4-butanoyloxybutyl heptanoate
CID 176849500

Frequently Asked Questions

What is the IUPAC name of undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91738002) is undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is JIKSORHWBCNMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F6NO3/c1-2-3-4-5-6-7-8-9-10-14-35-23(34)13-11-12-22(33)32-18-19-15-20(24(26,27)28)17-21(16-19)25(29,30)31/h15-17H,2-14,18H2,1H3,(H,32,33).
What are the key properties of undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 511.55 g/mol, XLogP of 7.58, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91738002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).