1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea

C21H19F3N4O3S — CID 171778522

IUPAC1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)19-4-2-1-3-16(19)14-32(30,31)28-18-7-5-17(6-8-18)27-20(29)26-13-15-9-11-25-12-10-15/h1-12,28H,13-14H2,(H2,26,27,29)
InChIKeyMMLOAASGGYNTKO-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.36
Rot. Bonds7

About 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea

1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea (PubChem CID 171778522) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea
PubChem CID171778522
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)19-4-2-1-3-16(19)14-32(30,31)28-18-7-5-17(6-8-18)27-20(29)26-13-15-9-11-25-12-10-15/h1-12,28H,13-14H2,(H2,26,27,29)
InChIKeyMMLOAASGGYNTKO-UHFFFAOYSA-N
XLogP4.36
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222588
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
1-[(2-pyridin-4-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 91816064
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea (CID 171778522) is 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea is O=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea?
The InChIKey is MMLOAASGGYNTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c22-21(23,24)19-4-2-1-3-16(19)14-32(30,31)28-18-7-5-17(6-8-18)27-20(29)26-13-15-9-11-25-12-10-15/h1-12,28H,13-14H2,(H2,26,27,29).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea?
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea has a molecular weight of 464.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]urea is sourced from PubChem (CID 171778522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).