ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate

C22H23F4NO3 — CID 127042145

IUPACethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H23F4NO3/c1-3-15(21(29)30-4-2)11-14-5-7-16(8-6-14)20(28)27-13-17-9-10-18(23)12-19(17)22(24,25)26/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyHPFASYIOEYOIPX-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.91
Rot. Bonds8

About ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 127042145) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID127042145
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H23F4NO3/c1-3-15(21(29)30-4-2)11-14-5-7-16(8-6-14)20(28)27-13-17-9-10-18(23)12-19(17)22(24,25)26/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyHPFASYIOEYOIPX-UHFFFAOYSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate (CID 127042145) is ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is HPFASYIOEYOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3/c1-3-15(21(29)30-4-2)11-14-5-7-16(8-6-14)20(28)27-13-17-9-10-18(23)12-19(17)22(24,25)26/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 425.42 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 127042145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).