ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate

C30H30F3N3O4 — CID 59846860

IUPACethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate
SMILESCCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C30H30F3N3O4/c1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33/h6-15,18-19,25H,5,16H2,1-4H3,(H,36,38)
InChIKeyBSWMXXAMZPYTCZ-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.84
Rot. Bonds10

About ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate

ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate (PubChem CID 59846860) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate
PubChem CID59846860
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Nameethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate
SMILESCCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C30H30F3N3O4/c1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33/h6-15,18-19,25H,5,16H2,1-4H3,(H,36,38)
InChIKeyBSWMXXAMZPYTCZ-UHFFFAOYSA-N
XLogP5.84
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate?
The IUPAC name of ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate (CID 59846860) is ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate?
The canonical SMILES for ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate is CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate?
The InChIKey is BSWMXXAMZPYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33/h6-15,18-19,25H,5,16H2,1-4H3,(H,36,38).
What are the key properties of ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate?
ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate has a molecular weight of 553.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate is sourced from PubChem (CID 59846860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).