ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate

C31H32F3N3O4 — CID 142661910

IUPACethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Oc1ccc(CCCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C31H32F3N3O4/c1-3-40-29(38)27(20-23-9-5-4-6-10-23)41-26-17-15-22(16-18-26)11-8-14-28-35-37(30(39)36(28)2)21-24-12-7-13-25(19-24)31(32,33)34/h4-7,9-10,12-13,15-19,27H,3,8,11,14,20-21H2,1-2H3
InChIKeyYEXHMGQAHNWDLL-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.38
Rot. Bonds12

About ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate

ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate (PubChem CID 142661910) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate
PubChem CID142661910
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Nameethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Oc1ccc(CCCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C31H32F3N3O4/c1-3-40-29(38)27(20-23-9-5-4-6-10-23)41-26-17-15-22(16-18-26)11-8-14-28-35-37(30(39)36(28)2)21-24-12-7-13-25(19-24)31(32,33)34/h4-7,9-10,12-13,15-19,27H,3,8,11,14,20-21H2,1-2H3
InChIKeyYEXHMGQAHNWDLL-UHFFFAOYSA-N
XLogP5.38
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821734
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759769
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 11372453
ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 90990759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate (CID 142661910) is ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)Oc1ccc(CCCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1.
What is the InChIKey of ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate?
The InChIKey is YEXHMGQAHNWDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-3-40-29(38)27(20-23-9-5-4-6-10-23)41-26-17-15-22(16-18-26)11-8-14-28-35-37(30(39)36(28)2)21-24-12-7-13-25(19-24)31(32,33)34/h4-7,9-10,12-13,15-19,27H,3,8,11,14,20-21H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate?
ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate has a molecular weight of 567.61 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 142661910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).