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

C21H22F3NO3 — CID 127041821

IUPACethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-3-28-20(27)14(2)12-15-8-10-16(11-9-15)19(26)25-13-17-6-4-5-7-18(17)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyNECJZYLZAOCUBL-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.38
Rot. Bonds7

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

ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (PubChem CID 127041821) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
PubChem CID127041821
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Nameethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-3-28-20(27)14(2)12-15-8-10-16(11-9-15)19(26)25-13-17-6-4-5-7-18(17)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,26)
InChIKeyNECJZYLZAOCUBL-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (CID 127041821) is ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The InChIKey is NECJZYLZAOCUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-3-28-20(27)14(2)12-15-8-10-16(11-9-15)19(26)25-13-17-6-4-5-7-18(17)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate has a molecular weight of 393.41 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 127041821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).