ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate

C19H15F7N2O4 — CID 4228459

IUPACethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C19H15F7N2O4/c1-2-31-16(30)17(18(21,22)23,28-15(29)13-5-3-4-6-14(13)20)27-11-7-9-12(10-8-11)32-19(24,25)26/h3-10,27H,2H2,1H3,(H,28,29)
InChIKeySCFVJZRDPFDMFG-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.39
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate

ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate (PubChem CID 4228459) has the molecular formula C19H15F7N2O4 and a molecular weight of 468.33 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
PubChem CID4228459
Molecular FormulaC19H15F7N2O4
Molecular Weight468.33 g/mol
Exact Mass468.09
IUPAC Nameethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C19H15F7N2O4/c1-2-31-16(30)17(18(21,22)23,28-15(29)13-5-3-4-6-14(13)20)27-11-7-9-12(10-8-11)32-19(24,25)26/h3-10,27H,2H2,1H3,(H,28,29)
InChIKeySCFVJZRDPFDMFG-UHFFFAOYSA-N
XLogP4.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4593681
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
CID 92849426
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate (CID 4228459) is ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate is CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate?
The InChIKey is SCFVJZRDPFDMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N2O4/c1-2-31-16(30)17(18(21,22)23,28-15(29)13-5-3-4-6-14(13)20)27-11-7-9-12(10-8-11)32-19(24,25)26/h3-10,27H,2H2,1H3,(H,28,29).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate?
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate has a molecular weight of 468.33 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate is sourced from PubChem (CID 4228459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).