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

C24H33F6NO3 — CID 91738001

IUPACdecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H33F6NO3/c1-2-3-4-5-6-7-8-9-13-34-22(33)12-10-11-21(32)31-17-18-14-19(23(25,26)27)16-20(15-18)24(28,29)30/h14-16H,2-13,17H2,1H3,(H,31,32)
InChIKeyQMBRHDUTTTWWSF-UHFFFAOYSA-N
MW497.52 g/mol
LogP7.19
Rot. Bonds15

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

decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91738001) has the molecular formula C24H33F6NO3 and a molecular weight of 497.52 g/mol. Its IUPAC name is decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namedecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91738001
Molecular FormulaC24H33F6NO3
Molecular Weight497.52 g/mol
Exact Mass497.24
IUPAC Namedecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H33F6NO3/c1-2-3-4-5-6-7-8-9-13-34-22(33)12-10-11-21(32)31-17-18-14-19(23(25,26)27)16-20(15-18)24(28,29)30/h14-16H,2-13,17H2,1H3,(H,31,32)
InChIKeyQMBRHDUTTTWWSF-UHFFFAOYSA-N
XLogP7.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 57.19
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)-, 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
Glutaric acid, monoamide, N-(3,5-di(trifluoromethyl)benzyl)-, isobutyl ester
CID 91736299

Frequently Asked Questions

What is the IUPAC name of decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91738001) is decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is QMBRHDUTTTWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F6NO3/c1-2-3-4-5-6-7-8-9-13-34-22(33)12-10-11-21(32)31-17-18-14-19(23(25,26)27)16-20(15-18)24(28,29)30/h14-16H,2-13,17H2,1H3,(H,31,32).
What are the key properties of decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 497.52 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91738001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).