1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H21F3N4O3S — CID 56928451

IUPAC1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-29(15-16-4-2-6-18(12-16)22(23,24)25)33(31,32)20-9-7-19(8-10-20)28-21(30)27-14-17-5-3-11-26-13-17/h2-13H,14-15H2,1H3,(H2,27,28,30)
InChIKeyFTRWUWTUPLXREU-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56928451) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56928451
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-29(15-16-4-2-6-18(12-16)22(23,24)25)33(31,32)20-9-7-19(8-10-20)28-21(30)27-14-17-5-3-11-26-13-17/h2-13H,14-15H2,1H3,(H2,27,28,30)
InChIKeyFTRWUWTUPLXREU-UHFFFAOYSA-N
XLogP4.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 56928451) is 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FTRWUWTUPLXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-29(15-16-4-2-6-18(12-16)22(23,24)25)33(31,32)20-9-7-19(8-10-20)28-21(30)27-14-17-5-3-11-26-13-17/h2-13H,14-15H2,1H3,(H2,27,28,30).
What are the key properties of 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 478.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56928451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).