methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate

C28H28F3N3O5 — CID 77218633

IUPACmethyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccnc(-c3ccccc3C(F)(F)F)c2)cc1)N1CCOCC1
InChIInChI=1S/C28H28F3N3O5/c1-37-27(36)25(34-12-14-38-15-13-34)17-33-26(35)20-6-8-21(9-7-20)39-18-19-10-11-32-24(16-19)22-4-2-3-5-23(22)28(29,30)31/h2-11,16,25H,12-15,17-18H2,1H3,(H,33,35)
InChIKeySTUPZRSDRRUJAI-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.95
Rot. Bonds9

About methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate

methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate (PubChem CID 77218633) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate
PubChem CID77218633
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Namemethyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc(OCc2ccnc(-c3ccccc3C(F)(F)F)c2)cc1)N1CCOCC1
InChIInChI=1S/C28H28F3N3O5/c1-37-27(36)25(34-12-14-38-15-13-34)17-33-26(35)20-6-8-21(9-7-20)39-18-19-10-11-32-24(16-19)22-4-2-3-5-23(22)28(29,30)31/h2-11,16,25H,12-15,17-18H2,1H3,(H,33,35)
InChIKeySTUPZRSDRRUJAI-UHFFFAOYSA-N
XLogP3.95
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate?
The IUPAC name of methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate (CID 77218633) is methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate?
The canonical SMILES for methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate is COC(=O)C(CNC(=O)c1ccc(OCc2ccnc(-c3ccccc3C(F)(F)F)c2)cc1)N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate?
The InChIKey is STUPZRSDRRUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-37-27(36)25(34-12-14-38-15-13-34)17-33-26(35)20-6-8-21(9-7-20)39-18-19-10-11-32-24(16-19)22-4-2-3-5-23(22)28(29,30)31/h2-11,16,25H,12-15,17-18H2,1H3,(H,33,35).
What are the key properties of methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate?
methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate has a molecular weight of 543.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-3-[[4-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 77218633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).