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

C32H33F3N4O5 — CID 59846866

IUPACmethyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C32H33F3N4O5/c1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5/h6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42)
InChIKeyANDRVVAEPYYVQS-UHFFFAOYSA-N
MW610.63 g/mol
LogP4.95
Rot. Bonds11

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

methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate (PubChem CID 59846866) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate
PubChem CID59846866
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Namemethyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C32H33F3N4O5/c1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5/h6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42)
InChIKeyANDRVVAEPYYVQS-UHFFFAOYSA-N
XLogP4.95
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate (CID 59846866) is methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate is COC(=O)C(C)NC(=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 methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate?
The InChIKey is ANDRVVAEPYYVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5/h6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42).
What are the key properties of methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate?
methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate has a molecular weight of 610.63 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 59846866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).