ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate

C18H15F5N2O4 — CID 5136159

IUPACethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F5N2O4/c1-2-28-15(26)17(18(21,22)23,29-12-6-4-3-5-7-12)25-16(27)24-14-9-8-11(19)10-13(14)20/h3-10H,2H2,1H3,(H2,24,25,27)
InChIKeyVGTATZNHNTWEAK-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate

ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate (PubChem CID 5136159) has the molecular formula C18H15F5N2O4 and a molecular weight of 418.32 g/mol. Its IUPAC name is ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate
PubChem CID5136159
Molecular FormulaC18H15F5N2O4
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Nameethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H15F5N2O4/c1-2-28-15(26)17(18(21,22)23,29-12-6-4-3-5-7-12)25-16(27)24-14-9-8-11(19)10-13(14)20/h3-10H,2H2,1H3,(H2,24,25,27)
InChIKeyVGTATZNHNTWEAK-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate?
The IUPAC name of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate (CID 5136159) is ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate.
What is the SMILES notation for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate?
The canonical SMILES for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate is CCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate?
The InChIKey is VGTATZNHNTWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O4/c1-2-28-15(26)17(18(21,22)23,29-12-6-4-3-5-7-12)25-16(27)24-14-9-8-11(19)10-13(14)20/h3-10H,2H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate?
ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate has a molecular weight of 418.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-phenoxypropanoate is sourced from PubChem (CID 5136159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).