ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate

C24H16Cl2F3N3O3 — CID 118194111

IUPACethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1NCC(=O)c1ccc(Cl)cc1-c1cnc(C(F)(F)F)cc1C#N
InChIInChI=1S/C24H16Cl2F3N3O3/c1-2-35-23(34)16-4-3-5-19(26)22(16)32-12-20(33)15-7-6-14(25)9-17(15)18-11-31-21(24(27,28)29)8-13(18)10-30/h3-9,11,32H,2,12H2,1H3
InChIKeyFMOJSJOEOHFPAQ-UHFFFAOYSA-N
MW522.31 g/mol
LogP6.42
Rot. Bonds7

About ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate

ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate (PubChem CID 118194111) has the molecular formula C24H16Cl2F3N3O3 and a molecular weight of 522.31 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate
PubChem CID118194111
Molecular FormulaC24H16Cl2F3N3O3
Molecular Weight522.31 g/mol
Exact Mass521.05
IUPAC Nameethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1NCC(=O)c1ccc(Cl)cc1-c1cnc(C(F)(F)F)cc1C#N
InChIInChI=1S/C24H16Cl2F3N3O3/c1-2-35-23(34)16-4-3-5-19(26)22(16)32-12-20(33)15-7-6-14(25)9-17(15)18-11-31-21(24(27,28)29)8-13(18)10-30/h3-9,11,32H,2,12H2,1H3
InChIKeyFMOJSJOEOHFPAQ-UHFFFAOYSA-N
XLogP6.42
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.31
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
CID 68600987
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
CID 68602194
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 68603129
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851
ethyl 8-cyano-4-(methylamino)quinoline-3-carboxylate
CID 53264523

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate (CID 118194111) is ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate is CCOC(=O)c1cccc(Cl)c1NCC(=O)c1ccc(Cl)cc1-c1cnc(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate?
The InChIKey is FMOJSJOEOHFPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O3/c1-2-35-23(34)16-4-3-5-19(26)22(16)32-12-20(33)15-7-6-14(25)9-17(15)18-11-31-21(24(27,28)29)8-13(18)10-30/h3-9,11,32H,2,12H2,1H3.
What are the key properties of ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate?
ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate has a molecular weight of 522.31 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[[2-[4-chloro-2-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 118194111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).