ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate

C22H18F7N3O6 — CID 170570575

IUPACethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(NC=O)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H18F7N3O6/c1-2-37-16(35)8-32(15(34)9-38-20-17(25)13(23)7-14(24)18(20)26)31-21(36)19(30-10-33)11-4-3-5-12(6-11)22(27,28)29/h3-7,10,19H,2,8-9H2,1H3,(H,30,33)(H,31,36)
InChIKeyDUUGNIJSAXUGCJ-UHFFFAOYSA-N
MW553.39 g/mol
LogP2.55
Rot. Bonds10

About ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate

ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate (PubChem CID 170570575) has the molecular formula C22H18F7N3O6 and a molecular weight of 553.39 g/mol. Its IUPAC name is ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate
PubChem CID170570575
Molecular FormulaC22H18F7N3O6
Molecular Weight553.39 g/mol
Exact Mass553.11
IUPAC Nameethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(NC=O)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H18F7N3O6/c1-2-37-16(35)8-32(15(34)9-38-20-17(25)13(23)7-14(24)18(20)26)31-21(36)19(30-10-33)11-4-3-5-12(6-11)22(27,28)29/h3-7,10,19H,2,8-9H2,1H3,(H,30,33)(H,31,36)
InChIKeyDUUGNIJSAXUGCJ-UHFFFAOYSA-N
XLogP2.55
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[[2-[[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170314771
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate (CID 170570575) is ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)C(NC=O)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?
The InChIKey is DUUGNIJSAXUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N3O6/c1-2-37-16(35)8-32(15(34)9-38-20-17(25)13(23)7-14(24)18(20)26)31-21(36)19(30-10-33)11-4-3-5-12(6-11)22(27,28)29/h3-7,10,19H,2,8-9H2,1H3,(H,30,33)(H,31,36).
What are the key properties of ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate?
ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate has a molecular weight of 553.39 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-formamido-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170570575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).