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

C16H15F6N5O4S — CID 90145446

IUPAC1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCOc1ncc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H15F6N5O4S/c1-2-31-13-11(6-10(7-24-13)32(29,30)25-8-15(17,18)19)26-14(28)27-12-5-9(3-4-23-12)16(20,21)22/h3-7,25H,2,8H2,1H3,(H2,23,26,27,28)
InChIKeyOGYYLTMSPMMKMM-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.38
Rot. Bonds7

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

1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 90145446) has the molecular formula C16H15F6N5O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID90145446
Molecular FormulaC16H15F6N5O4S
Molecular Weight487.38 g/mol
Exact Mass487.07
IUPAC Name1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCCOc1ncc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H15F6N5O4S/c1-2-31-13-11(6-10(7-24-13)32(29,30)25-8-15(17,18)19)26-14(28)27-12-5-9(3-4-23-12)16(20,21)22/h3-7,25H,2,8H2,1H3,(H2,23,26,27,28)
InChIKeyOGYYLTMSPMMKMM-UHFFFAOYSA-N
XLogP3.38
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 90145446) is 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CCOc1ncc(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)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is OGYYLTMSPMMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N5O4S/c1-2-31-13-11(6-10(7-24-13)32(29,30)25-8-15(17,18)19)26-14(28)27-12-5-9(3-4-23-12)16(20,21)22/h3-7,25H,2,8H2,1H3,(H2,23,26,27,28).
What are the key properties of 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 487.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 90145446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).