1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C17H16F6N4O4S — CID 90101306

IUPAC1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCOc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C17H16F6N4O4S/c1-2-31-13-4-3-11(32(29,30)25-9-16(18,19)20)8-12(13)26-15(28)27-14-7-10(5-6-24-14)17(21,22)23/h3-8,25H,2,9H2,1H3,(H2,24,26,27,28)
InChIKeyGCCQBXIFBVIIHW-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.98
Rot. Bonds7

About 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 90101306) has the molecular formula C17H16F6N4O4S and a molecular weight of 486.39 g/mol. Its IUPAC name is 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID90101306
Molecular FormulaC17H16F6N4O4S
Molecular Weight486.39 g/mol
Exact Mass486.08
IUPAC Name1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCOc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C17H16F6N4O4S/c1-2-31-13-4-3-11(32(29,30)25-9-16(18,19)20)8-12(13)26-15(28)27-14-7-10(5-6-24-14)17(21,22)23/h3-8,25H,2,9H2,1H3,(H2,24,26,27,28)
InChIKeyGCCQBXIFBVIIHW-UHFFFAOYSA-N
XLogP3.98
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 90101306) is 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CCOc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is GCCQBXIFBVIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O4S/c1-2-31-13-4-3-11(32(29,30)25-9-16(18,19)20)8-12(13)26-15(28)27-14-7-10(5-6-24-14)17(21,22)23/h3-8,25H,2,9H2,1H3,(H2,24,26,27,28).
What are the key properties of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 486.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 90101306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).