ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

C20H14F6N2O6S — CID 166855777

IUPACethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(=O)(=O)CC(F)(F)F)c2c1=O
InChIInChI=1S/C20H14F6N2O6S/c1-2-33-18(30)16-17(29)15-13(4-3-5-14(15)35(31,32)10-19(21,22)23)28(27-16)11-6-8-12(9-7-11)34-20(24,25)26/h3-9H,2,10H2,1H3
InChIKeyBHUSLMXJTGFTMT-UHFFFAOYSA-N
MW524.40 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 166855777) has the molecular formula C20H14F6N2O6S and a molecular weight of 524.40 g/mol. Its IUPAC name is ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID166855777
Molecular FormulaC20H14F6N2O6S
Molecular Weight524.40 g/mol
Exact Mass524.05
IUPAC Nameethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(=O)(=O)CC(F)(F)F)c2c1=O
InChIInChI=1S/C20H14F6N2O6S/c1-2-33-18(30)16-17(29)15-13(4-3-5-14(15)35(31,32)10-19(21,22)23)28(27-16)11-6-8-12(9-7-11)34-20(24,25)26/h3-9H,2,10H2,1H3
InChIKeyBHUSLMXJTGFTMT-UHFFFAOYSA-N
XLogP3.80
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 166855777) is ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(=O)(=O)CC(F)(F)F)c2c1=O.
What is the InChIKey of ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is BHUSLMXJTGFTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O6S/c1-2-33-18(30)16-17(29)15-13(4-3-5-14(15)35(31,32)10-19(21,22)23)28(27-16)11-6-8-12(9-7-11)34-20(24,25)26/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 524.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 166855777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).