ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate

C26H24F3NO3 — CID 127042482

IUPACethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H24F3NO3/c1-2-33-25(32)22(19-8-4-3-5-9-19)16-18-12-14-20(15-13-18)24(31)30-17-21-10-6-7-11-23(21)26(27,28)29/h3-15,22H,2,16-17H2,1H3,(H,30,31)
InChIKeyFOQHPXVXFPHZJP-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.52
Rot. Bonds8

About ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate

ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (PubChem CID 127042482) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
PubChem CID127042482
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Nameethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H24F3NO3/c1-2-33-25(32)22(19-8-4-3-5-9-19)16-18-12-14-20(15-13-18)24(31)30-17-21-10-6-7-11-23(21)26(27,28)29/h3-15,22H,2,16-17H2,1H3,(H,30,31)
InChIKeyFOQHPXVXFPHZJP-UHFFFAOYSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The IUPAC name of ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (CID 127042482) is ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The InChIKey is FOQHPXVXFPHZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-2-33-25(32)22(19-8-4-3-5-9-19)16-18-12-14-20(15-13-18)24(31)30-17-21-10-6-7-11-23(21)26(27,28)29/h3-15,22H,2,16-17H2,1H3,(H,30,31).
What are the key properties of ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate has a molecular weight of 455.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 127042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).