[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate

C34H43F3N2O4 — CID 72539696

IUPAC[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O
InChIInChI=1S/C34H43F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(41)38-25-26-39-33(42)30-24-23-29(34(35,36)37)27-31(30)43-28(2)40/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyWBDKVAUFTHDBKH-UHFFFAOYSA-N
MW600.72 g/mol
LogP7.95
Rot. Bonds19

About [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate

[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate (PubChem CID 72539696) has the molecular formula C34H43F3N2O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate
PubChem CID72539696
Molecular FormulaC34H43F3N2O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O
InChIInChI=1S/C34H43F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(41)38-25-26-39-33(42)30-24-23-29(34(35,36)37)27-31(30)43-28(2)40/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyWBDKVAUFTHDBKH-UHFFFAOYSA-N
XLogP7.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid
CID 72539676
[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 59193318
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 70930510
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid
CID 59193317
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane
CID 161316724
3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
CID 72539708
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123821068

Frequently Asked Questions

What is the IUPAC name of [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate (CID 72539696) is [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O.
What is the InChIKey of [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate?
The InChIKey is WBDKVAUFTHDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(41)38-25-26-39-33(42)30-24-23-29(34(35,36)37)27-31(30)43-28(2)40/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,38,41)(H,39,42).
What are the key properties of [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate?
[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate has a molecular weight of 600.72 g/mol, XLogP of 7.95, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylcarbamoyl]-5-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 72539696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).