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

C20H16F3N3O4S — CID 56929624

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)30-17-5-1-2-6-18(17)31(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)
InChIKeyZBHIXLLQTRBMHO-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.13
Rot. Bonds6

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

1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea (PubChem CID 56929624) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
PubChem CID56929624
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)30-17-5-1-2-6-18(17)31(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)
InChIKeyZBHIXLLQTRBMHO-UHFFFAOYSA-N
XLogP4.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea (CID 56929624) is 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The InChIKey is ZBHIXLLQTRBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)30-17-5-1-2-6-18(17)31(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-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea has a molecular weight of 451.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 56929624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).