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

C21H27F6NO3 — CID 91737992

IUPACheptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F6NO3/c1-2-3-4-5-6-10-31-19(30)9-7-8-18(29)28-14-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h11-13H,2-10,14H2,1H3,(H,28,29)
InChIKeyTVXDZLVUAQGOES-UHFFFAOYSA-N
MW455.44 g/mol
LogP6.02
Rot. Bonds12

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

heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91737992) has the molecular formula C21H27F6NO3 and a molecular weight of 455.44 g/mol. Its IUPAC name is heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameheptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91737992
Molecular FormulaC21H27F6NO3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC Nameheptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F6NO3/c1-2-3-4-5-6-10-31-19(30)9-7-8-18(29)28-14-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h11-13H,2-10,14H2,1H3,(H,28,29)
InChIKeyTVXDZLVUAQGOES-UHFFFAOYSA-N
XLogP6.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 56.02
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)-, hexyl ester
CID 91726367
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
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
Glutaric acid, monoamide, N-(3,5-di(trifluoromethyl)benzyl)-, pentyl ester
CID 91737986
Glutaric acid, monoamide, N-(3,5-di(trifluoromethyl)benzyl)-, octyl ester
CID 91737987

Frequently Asked Questions

What is the IUPAC name of heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91737992) is heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is TVXDZLVUAQGOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6NO3/c1-2-3-4-5-6-10-31-19(30)9-7-8-18(29)28-14-15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h11-13H,2-10,14H2,1H3,(H,28,29).
What are the key properties of heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 455.44 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91737992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).