3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate

C23H34F4N2O4 — CID 66910854

IUPAC3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H34F4N2O4/c1-29(2,3)15-18(14-22(31)32)28-21(30)9-7-5-4-6-8-12-33-16-17-10-11-19(20(24)13-17)23(25,26)27/h10-11,13,18H,4-9,12,14-16H2,1-3H3,(H-,28,30,31,32)
InChIKeyVMWMTHDXNJDNAH-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.03
Rot. Bonds15

About 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate

3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 66910854) has the molecular formula C23H34F4N2O4 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID66910854
Molecular FormulaC23H34F4N2O4
Molecular Weight478.53 g/mol
Exact Mass478.25
IUPAC Name3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H34F4N2O4/c1-29(2,3)15-18(14-22(31)32)28-21(30)9-7-5-4-6-8-12-33-16-17-10-11-19(20(24)13-17)23(25,26)27/h10-11,13,18H,4-9,12,14-16H2,1-3H3,(H-,28,30,31,32)
InChIKeyVMWMTHDXNJDNAH-UHFFFAOYSA-N
XLogP3.03
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910892
[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910868
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910851
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 59294401
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate (CID 66910854) is 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is VMWMTHDXNJDNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4N2O4/c1-29(2,3)15-18(14-22(31)32)28-21(30)9-7-5-4-6-8-12-33-16-17-10-11-19(20(24)13-17)23(25,26)27/h10-11,13,18H,4-9,12,14-16H2,1-3H3,(H-,28,30,31,32).
What are the key properties of 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 478.53 g/mol, XLogP of 3.03, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 66910854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).