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

C22H29F6NO3 — CID 91737987

IUPACoctyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H29F6NO3/c1-2-3-4-5-6-7-11-32-20(31)10-8-9-19(30)29-15-16-12-17(21(23,24)25)14-18(13-16)22(26,27)28/h12-14H,2-11,15H2,1H3,(H,29,30)
InChIKeyVTWSZMCDPRDEOK-UHFFFAOYSA-N
MW469.47 g/mol
LogP6.41
Rot. Bonds13

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

octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91737987) has the molecular formula C22H29F6NO3 and a molecular weight of 469.47 g/mol. Its IUPAC name is octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameoctyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91737987
Molecular FormulaC22H29F6NO3
Molecular Weight469.47 g/mol
Exact Mass469.21
IUPAC Nameoctyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H29F6NO3/c1-2-3-4-5-6-7-11-32-20(31)10-8-9-19(30)29-15-16-12-17(21(23,24)25)14-18(13-16)22(26,27)28/h12-14H,2-11,15H2,1H3,(H,29,30)
InChIKeyVTWSZMCDPRDEOK-UHFFFAOYSA-N
XLogP6.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 56.41
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

2-[1-[2-Oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid
CID 2738270
2-Methyl-2-(oxan-4-YL)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
CID 91907769
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, heptyl ester
CID 91726382
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, octyl ester
CID 91726391
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, nonyl ester
CID 91726421
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, decyl ester
CID 91726456
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, undecyl ester
CID 91726488
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, dodecyl ester
CID 91726503
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester
CID 91726520
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, pentadecyl ester
CID 91726521
Glutaric acid, monoamide, N-(3,5-di(trifluoromethyl)benzyl)-, ethyl ester
CID 91736297
Glutaric acid, monoamide, N-(3,5-di(trifluoromethyl)benzyl)-, propyl ester
CID 91736298

Frequently Asked Questions

What is the IUPAC name of octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91737987) is octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is VTWSZMCDPRDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6NO3/c1-2-3-4-5-6-7-11-32-20(31)10-8-9-19(30)29-15-16-12-17(21(23,24)25)14-18(13-16)22(26,27)28/h12-14H,2-11,15H2,1H3,(H,29,30).
What are the key properties of octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 469.47 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91737987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).