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

C20H20F3NO3 — CID 127041525

IUPACethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3/c1-2-27-18(25)12-9-14-7-10-15(11-8-14)19(26)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,24,26)
InChIKeyXNRHDCHNSGEHRD-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.13
Rot. Bonds7

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

ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (PubChem CID 127041525) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
PubChem CID127041525
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Nameethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3/c1-2-27-18(25)12-9-14-7-10-15(11-8-14)19(26)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,24,26)
InChIKeyXNRHDCHNSGEHRD-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (CID 127041525) is ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The InChIKey is XNRHDCHNSGEHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-27-18(25)12-9-14-7-10-15(11-8-14)19(26)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate has a molecular weight of 379.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 127041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).