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

C20H15F4N3O4S — CID 66611065

IUPAC1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H15F4N3O4S/c21-17-10-16(7-8-18(17)31-20(22,23)24)32(29,30)15-5-3-14(4-6-15)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyLLAZZAQYGMYSGG-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.27
Rot. Bonds6

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

1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611065) has the molecular formula C20H15F4N3O4S and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611065
Molecular FormulaC20H15F4N3O4S
Molecular Weight469.42 g/mol
Exact Mass469.07
IUPAC Name1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H15F4N3O4S/c21-17-10-16(7-8-18(17)31-20(22,23)24)32(29,30)15-5-3-14(4-6-15)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyLLAZZAQYGMYSGG-UHFFFAOYSA-N
XLogP4.27
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611065) is 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LLAZZAQYGMYSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O4S/c21-17-10-16(7-8-18(17)31-20(22,23)24)32(29,30)15-5-3-14(4-6-15)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28).
What are the key properties of 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 469.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).