ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate

C20H18F6N2O4 — CID 3821717

IUPACethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c1-2-31-16(29)18(20(24,25)26,27-15-10-6-9-14(11-15)19(21,22)23)28-17(30)32-12-13-7-4-3-5-8-13/h3-11,27H,2,12H2,1H3,(H,28,30)
InChIKeyVCLYJGCAZDQZSK-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.87
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate

ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 3821717) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate
PubChem CID3821717
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Nameethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c1-2-31-16(29)18(20(24,25)26,27-15-10-6-9-14(11-15)19(21,22)23)28-17(30)32-12-13-7-4-3-5-8-13/h3-11,27H,2,12H2,1H3,(H,28,30)
InChIKeyVCLYJGCAZDQZSK-UHFFFAOYSA-N
XLogP4.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate (CID 3821717) is ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is VCLYJGCAZDQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c1-2-31-16(29)18(20(24,25)26,27-15-10-6-9-14(11-15)19(21,22)23)28-17(30)32-12-13-7-4-3-5-8-13/h3-11,27H,2,12H2,1H3,(H,28,30).
What are the key properties of ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate?
ethyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 464.36 g/mol, XLogP of 4.87, 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-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 3821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).