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

C29H38F4N2O4 — CID 66875229

IUPACbenzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H38F4N2O4/c1-35(2)19-24(18-28(37)39-21-22-11-7-6-8-12-22)34-27(36)13-9-4-3-5-10-16-38-20-23-14-15-25(26(30)17-23)29(31,32)33/h6-8,11-12,14-15,17,24H,3-5,9-10,13,16,18-21H2,1-2H3,(H,34,36)
InChIKeyALWMVTWUBSUFLB-UHFFFAOYSA-N
MW554.63 g/mol
LogP5.88
Rot. Bonds17

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

benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate (PubChem CID 66875229) has the molecular formula C29H38F4N2O4 and a molecular weight of 554.63 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
PubChem CID66875229
Molecular FormulaC29H38F4N2O4
Molecular Weight554.63 g/mol
Exact Mass554.28
IUPAC Namebenzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H38F4N2O4/c1-35(2)19-24(18-28(37)39-21-22-11-7-6-8-12-22)34-27(36)13-9-4-3-5-10-16-38-20-23-14-15-25(26(30)17-23)29(31,32)33/h6-8,11-12,14-15,17,24H,3-5,9-10,13,16,18-21H2,1-2H3,(H,34,36)
InChIKeyALWMVTWUBSUFLB-UHFFFAOYSA-N
XLogP5.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate with MolForge

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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645
3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910854
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate (CID 66875229) is benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate is CN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate?
The InChIKey is ALWMVTWUBSUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N2O4/c1-35(2)19-24(18-28(37)39-21-22-11-7-6-8-12-22)34-27(36)13-9-4-3-5-10-16-38-20-23-14-15-25(26(30)17-23)29(31,32)33/h6-8,11-12,14-15,17,24H,3-5,9-10,13,16,18-21H2,1-2H3,(H,34,36).
What are the key properties of benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate?
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate has a molecular weight of 554.63 g/mol, XLogP of 5.88, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate is sourced from PubChem (CID 66875229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).