ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate

C25H29F3N4O5 — CID 59506164

IUPACethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OCCCC(=O)OCC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O5/c1-3-36-23(35)5-4-12-37-20-11-8-17(13-19(20)25(26,27)28)15(2)31-21(33)14-22(34)32-18-9-6-16(7-10-18)24(29)30/h6-11,13,15H,3-5,12,14H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyCORUGOBXSNWDNK-UHFFFAOYSA-N
MW522.52 g/mol
LogP3.92
Rot. Bonds12

About ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate

ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate (PubChem CID 59506164) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
PubChem CID59506164
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Nameethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OCCCC(=O)OCC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O5/c1-3-36-23(35)5-4-12-37-20-11-8-17(13-19(20)25(26,27)28)15(2)31-21(33)14-22(34)32-18-9-6-16(7-10-18)24(29)30/h6-11,13,15H,3-5,12,14H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyCORUGOBXSNWDNK-UHFFFAOYSA-N
XLogP3.92
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506151
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid
CID 140554230
N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506210
N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506153
N-(4-carbamimidoylphenyl)-N'-[1-[4-[(2-ethoxy-4-pyridinyl)sulfonyl]-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 159316615
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 59506301
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506256
ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate
CID 59506261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate (CID 59506164) is ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OCCCC(=O)OCC)c(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is CORUGOBXSNWDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-3-36-23(35)5-4-12-37-20-11-8-17(13-19(20)25(26,27)28)15(2)31-21(33)14-22(34)32-18-9-6-16(7-10-18)24(29)30/h6-11,13,15H,3-5,12,14H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate?
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 522.52 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 59506164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).