[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

C21H22F3N3O6 — CID 32959229

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C21H22F3N3O6/c1-31-8-9-32-17-7-6-15(21(22,23)24)10-16(17)27-18(28)12-33-19(29)14-4-2-13(3-5-14)11-26-20(25)30/h2-7,10H,8-9,11-12H2,1H3,(H,27,28)(H3,25,26,30)
InChIKeyUKPZXEZYIIHCMH-UHFFFAOYSA-N
MW469.42 g/mol
LogP2.69
Rot. Bonds10

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 32959229) has the molecular formula C21H22F3N3O6 and a molecular weight of 469.42 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID32959229
Molecular FormulaC21H22F3N3O6
Molecular Weight469.42 g/mol
Exact Mass469.15
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C21H22F3N3O6/c1-31-8-9-32-17-7-6-15(21(22,23)24)10-16(17)27-18(28)12-33-19(29)14-4-2-13(3-5-14)11-26-20(25)30/h2-7,10H,8-9,11-12H2,1H3,(H,27,28)(H3,25,26,30)
InChIKeyUKPZXEZYIIHCMH-UHFFFAOYSA-N
XLogP2.69
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639734
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833918
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
4-bromo-N-[3-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 26177457
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (CID 32959229) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(CNC(N)=O)cc1.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is UKPZXEZYIIHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6/c1-31-8-9-32-17-7-6-15(21(22,23)24)10-16(17)27-18(28)12-33-19(29)14-4-2-13(3-5-14)11-26-20(25)30/h2-7,10H,8-9,11-12H2,1H3,(H,27,28)(H3,25,26,30).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 469.42 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 32959229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).