ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

C24H26F3NO3 — CID 66605234

IUPACethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H26F3NO3/c1-3-28(23(30)17-8-9-17)15-19-14-20(24(25,26)27)10-11-21(19)18-7-5-6-16(12-18)13-22(29)31-4-2/h5-7,10-12,14,17H,3-4,8-9,13,15H2,1-2H3
InChIKeyKTQCAEDUVVCUFK-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.24
Rot. Bonds8

About ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66605234) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66605234
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H26F3NO3/c1-3-28(23(30)17-8-9-17)15-19-14-20(24(25,26)27)10-11-21(19)18-7-5-6-16(12-18)13-22(29)31-4-2/h5-7,10-12,14,17H,3-4,8-9,13,15H2,1-2H3
InChIKeyKTQCAEDUVVCUFK-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66605234) is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is KTQCAEDUVVCUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-3-28(23(30)17-8-9-17)15-19-14-20(24(25,26)27)10-11-21(19)18-7-5-6-16(12-18)13-22(29)31-4-2/h5-7,10-12,14,17H,3-4,8-9,13,15H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 433.47 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66605234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).