[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

C36H24Cl2F3N3O5 — CID 157486727

IUPAC[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
SMILESCc1ccc(C(=O)C(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C36H24Cl2F3N3O5/c1-20-7-8-22(14-25(20)17-31-43-13-11-30(44-31)24-4-3-12-42-18-24)33(46)34(47)23-10-9-21(27(16-23)36(39,40)41)15-26(45)19-49-35(48)32-28(37)5-2-6-29(32)38/h2-14,16,18H,15,17,19H2,1H3
InChIKeyLGWBRWNRRHCSNJ-UHFFFAOYSA-N
MW706.50 g/mol
LogP7.80
Rot. Bonds11

About [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (PubChem CID 157486727) has the molecular formula C36H24Cl2F3N3O5 and a molecular weight of 706.50 g/mol. Its IUPAC name is [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
PubChem CID157486727
Molecular FormulaC36H24Cl2F3N3O5
Molecular Weight706.50 g/mol
Exact Mass705.10
IUPAC Name[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
SMILESCc1ccc(C(=O)C(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C36H24Cl2F3N3O5/c1-20-7-8-22(14-25(20)17-31-43-13-11-30(44-31)24-4-3-12-42-18-24)33(46)34(47)23-10-9-21(27(16-23)36(39,40)41)15-26(45)19-49-35(48)32-28(37)5-2-6-29(32)38/h2-14,16,18H,15,17,19H2,1H3
InChIKeyLGWBRWNRRHCSNJ-UHFFFAOYSA-N
XLogP7.80
TPSA116.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.50
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

US9969726, Example 70
CID 118577155
US9969726, Example 74
CID 118586596
US9969726, Example 78
CID 118586644
US9969726, Example 83
CID 118586786
[2-[4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 25126232
Methyl 4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
CID 68049151
[2-[4-[2-[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 68170568
methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-phenyl-2-(trifluoromethyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 69785077
3-Chloro-4-phenyl-2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]benzoic acid
CID 118577266
2-Chloro-5-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289119
2-Chloro-4-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289120
2-Chloro-5-[4-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289527

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The IUPAC name of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (CID 157486727) is [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The canonical SMILES for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is Cc1ccc(C(=O)C(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
The InChIKey is LGWBRWNRRHCSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2F3N3O5/c1-20-7-8-22(14-25(20)17-31-43-13-11-30(44-31)24-4-3-12-42-18-24)33(46)34(47)23-10-9-21(27(16-23)36(39,40)41)15-26(45)19-49-35(48)32-28(37)5-2-6-29(32)38/h2-14,16,18H,15,17,19H2,1H3.
What are the key properties of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?
[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate has a molecular weight of 706.50 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-2-oxoacetyl]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 157486727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).