[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate

C22H24F3NO4 — CID 13394790

IUPAC[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate
SMILESCCN(OC(=O)C(OC(C)=O)c1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO4/c1-4-26(15(2)13-17-9-8-12-19(14-17)22(23,24)25)30-21(28)20(29-16(3)27)18-10-6-5-7-11-18/h5-12,14-15,20H,4,13H2,1-3H3
InChIKeyFLOXHYFIEMMMFD-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.72
Rot. Bonds8

About [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate

[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate (PubChem CID 13394790) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate
PubChem CID13394790
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate
SMILESCCN(OC(=O)C(OC(C)=O)c1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO4/c1-4-26(15(2)13-17-9-8-12-19(14-17)22(23,24)25)30-21(28)20(29-16(3)27)18-10-6-5-7-11-18/h5-12,14-15,20H,4,13H2,1-3H3
InChIKeyFLOXHYFIEMMMFD-UHFFFAOYSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate?
The IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate (CID 13394790) is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate?
The canonical SMILES for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate is CCN(OC(=O)C(OC(C)=O)c1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate?
The InChIKey is FLOXHYFIEMMMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-4-26(15(2)13-17-9-8-12-19(14-17)22(23,24)25)30-21(28)20(29-16(3)27)18-10-6-5-7-11-18/h5-12,14-15,20H,4,13H2,1-3H3.
What are the key properties of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate?
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate has a molecular weight of 423.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 13394790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).