methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate

C33H32F3N3O5 — CID 90209488

IUPACmethyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F3N3O5/c1-21(40)30(22-3-5-24(6-4-22)32(42)43-2)31(23-7-10-27(11-8-23)33(34,35)36)37-28-12-9-25-18-39(19-26(25)17-28)29(41)20-38-13-15-44-16-14-38/h3-12,17,37H,13-16,18-20H2,1-2H3/b31-30+
InChIKeyQALJLIZSIFRGGZ-NVQSTNCTSA-N
MW607.63 g/mol
LogP5.24
Rot. Bonds8

About methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate

methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate (PubChem CID 90209488) has the molecular formula C33H32F3N3O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate
PubChem CID90209488
Molecular FormulaC33H32F3N3O5
Molecular Weight607.63 g/mol
Exact Mass607.23
IUPAC Namemethyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F3N3O5/c1-21(40)30(22-3-5-24(6-4-22)32(42)43-2)31(23-7-10-27(11-8-23)33(34,35)36)37-28-12-9-25-18-39(19-26(25)17-28)29(41)20-38-13-15-44-16-14-38/h3-12,17,37H,13-16,18-20H2,1-2H3/b31-30+
InChIKeyQALJLIZSIFRGGZ-NVQSTNCTSA-N
XLogP5.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate (CID 90209488) is methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(C(C)=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate?
The InChIKey is QALJLIZSIFRGGZ-NVQSTNCTSA-N. The full InChI is InChI=1S/C33H32F3N3O5/c1-21(40)30(22-3-5-24(6-4-22)32(42)43-2)31(23-7-10-27(11-8-23)33(34,35)36)37-28-12-9-25-18-39(19-26(25)17-28)29(41)20-38-13-15-44-16-14-38/h3-12,17,37H,13-16,18-20H2,1-2H3/b31-30+.
What are the key properties of methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate?
methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate has a molecular weight of 607.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate is sourced from PubChem (CID 90209488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).