1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H15F4N3O3S — CID 66611242

IUPAC1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F4N3O3S/c21-15-8-14(20(22,23)24)9-18(10-15)31(29,30)17-5-3-16(4-6-17)27-19(28)26-12-13-2-1-7-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyRJKMGWPYSALXIM-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611242) has the molecular formula C20H15F4N3O3S and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611242
Molecular FormulaC20H15F4N3O3S
Molecular Weight453.42 g/mol
Exact Mass453.08
IUPAC Name1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F4N3O3S/c21-15-8-14(20(22,23)24)9-18(10-15)31(29,30)17-5-3-16(4-6-17)27-19(28)26-12-13-2-1-7-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyRJKMGWPYSALXIM-UHFFFAOYSA-N
XLogP4.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611242) is 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RJKMGWPYSALXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3S/c21-15-8-14(20(22,23)24)9-18(10-15)31(29,30)17-5-3-16(4-6-17)27-19(28)26-12-13-2-1-7-25-11-13/h1-11H,12H2,(H2,26,27,28).
What are the key properties of 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 453.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).