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

C20H16F3N3O3S — CID 66610515

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)17-5-1-2-6-18(17)30(28,29)16-9-7-15(8-10-16)26-19(27)25-13-14-4-3-11-24-12-14/h1-12H,13H2,(H2,25,26,27)
InChIKeyCOXMHJMXHKBTHX-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.25
Rot. Bonds5

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

1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea (PubChem CID 66610515) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea
PubChem CID66610515
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)17-5-1-2-6-18(17)30(28,29)16-9-7-15(8-10-16)26-19(27)25-13-14-4-3-11-24-12-14/h1-12H,13H2,(H2,25,26,27)
InChIKeyCOXMHJMXHKBTHX-UHFFFAOYSA-N
XLogP4.25
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea (CID 66610515) is 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The InChIKey is COXMHJMXHKBTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c21-20(22,23)17-5-1-2-6-18(17)30(28,29)16-9-7-15(8-10-16)26-19(27)25-13-14-4-3-11-24-12-14/h1-12H,13H2,(H2,25,26,27).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea has a molecular weight of 435.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 66610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).