[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium

C22H32F5N2O4+ — CID 66910851

IUPAC[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C22H31F5N2O4/c1-29(2,3)14-15(13-19(31)32)28-18(30)9-7-5-4-6-8-12-33-22(26,27)16-10-11-17(23)21(25)20(16)24/h10-11,15H,4-9,12-14H2,1-3H3,(H-,28,30,31,32)/p+1/t15-/m1/s1
InChIKeyCOMNNURBOPUYBW-OAHLLOKOSA-O
MW483.50 g/mol
LogP4.18
Rot. Bonds15

About [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium (PubChem CID 66910851) has the molecular formula C22H32F5N2O4+ and a molecular weight of 483.50 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
PubChem CID66910851
Molecular FormulaC22H32F5N2O4+
Molecular Weight483.50 g/mol
Exact Mass483.23
IUPAC Name[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C22H31F5N2O4/c1-29(2,3)14-15(13-19(31)32)28-18(30)9-7-5-4-6-8-12-33-22(26,27)16-10-11-17(23)21(25)20(16)24/h10-11,15H,4-9,12-14H2,1-3H3,(H-,28,30,31,32)/p+1/t15-/m1/s1
InChIKeyCOMNNURBOPUYBW-OAHLLOKOSA-O
XLogP4.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645
[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910868
3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910854
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107
3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910892
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
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
3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
CID 113496760

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium (CID 66910851) is [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The InChIKey is COMNNURBOPUYBW-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H31F5N2O4/c1-29(2,3)14-15(13-19(31)32)28-18(30)9-7-5-4-6-8-12-33-22(26,27)16-10-11-17(23)21(25)20(16)24/h10-11,15H,4-9,12-14H2,1-3H3,(H-,28,30,31,32)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium has a molecular weight of 483.50 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 66910851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).