1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H18F3N3O4S — CID 56929531

IUPAC1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-31-18-9-4-15(21(22,23)24)11-19(18)32(29,30)17-7-5-16(6-8-17)27-20(28)26-13-14-3-2-10-25-12-14/h2-12H,13H2,1H3,(H2,26,27,28)
InChIKeySTATULYVPPTGMT-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929531) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929531
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-31-18-9-4-15(21(22,23)24)11-19(18)32(29,30)17-7-5-16(6-8-17)27-20(28)26-13-14-3-2-10-25-12-14/h2-12H,13H2,1H3,(H2,26,27,28)
InChIKeySTATULYVPPTGMT-UHFFFAOYSA-N
XLogP4.26
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929531) is 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(C(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is STATULYVPPTGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-31-18-9-4-15(21(22,23)24)11-19(18)32(29,30)17-7-5-16(6-8-17)27-20(28)26-13-14-3-2-10-25-12-14/h2-12H,13H2,1H3,(H2,26,27,28).
What are the key properties of 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 465.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).