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

C21H16F6N4O3S — CID 90145385

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)16-6-7-17(13-4-2-1-3-5-13)18(9-16)31-19(32)30-15-8-14(10-28-11-15)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32)
InChIKeyFUBJDTLDDLLFGG-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.25
Rot. Bonds6

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

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 90145385) has the molecular formula C21H16F6N4O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID90145385
Molecular FormulaC21H16F6N4O3S
Molecular Weight518.44 g/mol
Exact Mass518.08
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)16-6-7-17(13-4-2-1-3-5-13)18(9-16)31-19(32)30-15-8-14(10-28-11-15)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32)
InChIKeyFUBJDTLDDLLFGG-UHFFFAOYSA-N
XLogP5.25
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 90145385) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1cncc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is FUBJDTLDDLLFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)16-6-7-17(13-4-2-1-3-5-13)18(9-16)31-19(32)30-15-8-14(10-28-11-15)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 518.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 90145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).