1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H20F6N4O5S — CID 90101671

IUPAC1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CCOC1
InChIInChI=1S/C20H20F6N4O5S/c21-19(22,23)11-28-36(32,33)15-7-16(17(27-8-15)35-10-12-4-5-34-9-12)30-18(31)29-14-3-1-2-13(6-14)20(24,25)26/h1-3,6-8,12,28H,4-5,9-11H2,(H2,29,30,31)
InChIKeyQGJHLWLSVDNLLH-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.00
Rot. Bonds8

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

1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101671) has the molecular formula C20H20F6N4O5S and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101671
Molecular FormulaC20H20F6N4O5S
Molecular Weight542.46 g/mol
Exact Mass542.11
IUPAC Name1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CCOC1
InChIInChI=1S/C20H20F6N4O5S/c21-19(22,23)11-28-36(32,33)15-7-16(17(27-8-15)35-10-12-4-5-34-9-12)30-18(31)29-14-3-1-2-13(6-14)20(24,25)26/h1-3,6-8,12,28H,4-5,9-11H2,(H2,29,30,31)
InChIKeyQGJHLWLSVDNLLH-UHFFFAOYSA-N
XLogP4.00
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101671) is 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CCOC1.
What is the InChIKey of 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QGJHLWLSVDNLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O5S/c21-19(22,23)11-28-36(32,33)15-7-16(17(27-8-15)35-10-12-4-5-34-9-12)30-18(31)29-14-3-1-2-13(6-14)20(24,25)26/h1-3,6-8,12,28H,4-5,9-11H2,(H2,29,30,31).
What are the key properties of 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-3-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).