1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H12F4N4O5S — CID 166165234

IUPAC1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H12F4N4O5S/c17-11-5-10(6-12(25)14(11)24-7-13(26)23-30(24,28)29)22-15(27)21-9-3-1-8(2-4-9)16(18,19)20/h1-6,25H,7H2,(H,23,26)(H2,21,22,27)
InChIKeyVKGKTLUULFOBOY-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.38
Rot. Bonds3

About 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 166165234) has the molecular formula C16H12F4N4O5S and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID166165234
Molecular FormulaC16H12F4N4O5S
Molecular Weight448.35 g/mol
Exact Mass448.05
IUPAC Name1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C1CN(c2c(O)cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H12F4N4O5S/c17-11-5-10(6-12(25)14(11)24-7-13(26)23-30(24,28)29)22-15(27)21-9-3-1-8(2-4-9)16(18,19)20/h1-6,25H,7H2,(H,23,26)(H2,21,22,27)
InChIKeyVKGKTLUULFOBOY-UHFFFAOYSA-N
XLogP2.38
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
CID 166165184
5-[4-[[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170406973
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871893
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-(4-chloro-3-fluoro-1H-indol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 155412414
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57339941
1-(3-fluoro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 69011236
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 166165234) is 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C1CN(c2c(O)cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VKGKTLUULFOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O5S/c17-11-5-10(6-12(25)14(11)24-7-13(26)23-30(24,28)29)22-15(27)21-9-3-1-8(2-4-9)16(18,19)20/h1-6,25H,7H2,(H,23,26)(H2,21,22,27).
What are the key properties of 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 448.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166165234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).