1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

C24H19F4N5O5S — CID 134201162

IUPAC1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H19F4N5O5S/c1-29-23(34)33(22-7-6-16(13-30-22)39(35,36)32-21-8-9-38-31-21)19-12-18(25)17(11-20(19)37-2)14-4-3-5-15(10-14)24(26,27)28/h3-13H,1-2H3,(H,29,34)(H,31,32)
InChIKeyGDIYUWJYYJYPJH-UHFFFAOYSA-N
MW565.51 g/mol
LogP5.18
Rot. Bonds7

About 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201162) has the molecular formula C24H19F4N5O5S and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201162
Molecular FormulaC24H19F4N5O5S
Molecular Weight565.51 g/mol
Exact Mass565.10
IUPAC Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H19F4N5O5S/c1-29-23(34)33(22-7-6-16(13-30-22)39(35,36)32-21-8-9-38-31-21)19-12-18(25)17(11-20(19)37-2)14-4-3-5-15(10-14)24(26,27)28/h3-13H,1-2H3,(H,29,34)(H,31,32)
InChIKeyGDIYUWJYYJYPJH-UHFFFAOYSA-N
XLogP5.18
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201162) is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is GDIYUWJYYJYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O5S/c1-29-23(34)33(22-7-6-16(13-30-22)39(35,36)32-21-8-9-38-31-21)19-12-18(25)17(11-20(19)37-2)14-4-3-5-15(10-14)24(26,27)28/h3-13H,1-2H3,(H,29,34)(H,31,32).
What are the key properties of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 565.51 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).