ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate

C21H24F3N3O5 — CID 154532691

IUPACethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(CNC(=O)NC2C=CC(OC(F)(F)F)=CC2)cc1
InChIInChI=1S/C21H24F3N3O5/c1-2-31-18(28)11-12-25-19(29)15-5-3-14(4-6-15)13-26-20(30)27-16-7-9-17(10-8-16)32-21(22,23)24/h3-7,9-10,16H,2,8,11-13H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyKIPBLGAGZPOREP-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.92
Rot. Bonds9

About ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate

ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate (PubChem CID 154532691) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate
PubChem CID154532691
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Nameethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(CNC(=O)NC2C=CC(OC(F)(F)F)=CC2)cc1
InChIInChI=1S/C21H24F3N3O5/c1-2-31-18(28)11-12-25-19(29)15-5-3-14(4-6-15)13-26-20(30)27-16-7-9-17(10-8-16)32-21(22,23)24/h3-7,9-10,16H,2,8,11-13H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyKIPBLGAGZPOREP-UHFFFAOYSA-N
XLogP2.92
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
CID 23550127
N-butyl-4-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]benzamide
CID 71919386
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
CID 112829565
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
CID 78785631
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate (CID 154532691) is ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(CNC(=O)NC2C=CC(OC(F)(F)F)=CC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate?
The InChIKey is KIPBLGAGZPOREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c1-2-31-18(28)11-12-25-19(29)15-5-3-14(4-6-15)13-26-20(30)27-16-7-9-17(10-8-16)32-21(22,23)24/h3-7,9-10,16H,2,8,11-13H2,1H3,(H,25,29)(H2,26,27,30).
What are the key properties of ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate?
ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate has a molecular weight of 455.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 154532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).