1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H17F4N3O4S — CID 66611391

IUPAC1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F4N3O4S/c22-15-8-17(32-13-21(23,24)25)10-19(9-15)33(30,31)18-5-3-16(4-6-18)28-20(29)27-12-14-2-1-7-26-11-14/h1-11H,12-13H2,(H2,27,28,29)
InChIKeyZPBOQVUFRDTAKQ-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.32
Rot. Bonds7

About 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611391) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611391
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F4N3O4S/c22-15-8-17(32-13-21(23,24)25)10-19(9-15)33(30,31)18-5-3-16(4-6-18)28-20(29)27-12-14-2-1-7-26-11-14/h1-11H,12-13H2,(H2,27,28,29)
InChIKeyZPBOQVUFRDTAKQ-UHFFFAOYSA-N
XLogP4.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614230
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611391) is 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZPBOQVUFRDTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c22-15-8-17(32-13-21(23,24)25)10-19(9-15)33(30,31)18-5-3-16(4-6-18)28-20(29)27-12-14-2-1-7-26-11-14/h1-11H,12-13H2,(H2,27,28,29).
What are the key properties of 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 483.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).