1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H16F6N4O4S — CID 90101115

IUPAC1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Oc1cccnc1
InChIInChI=1S/C21H16F6N4O4S/c22-20(23,24)12-29-36(33,34)16-6-7-18(35-15-5-2-8-28-11-15)17(10-16)31-19(32)30-14-4-1-3-13(9-14)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32)
InChIKeyKAKSMWTXTMQYIT-UHFFFAOYSA-N
MW534.44 g/mol
LogP5.38
Rot. Bonds7

About 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101115) has the molecular formula C21H16F6N4O4S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101115
Molecular FormulaC21H16F6N4O4S
Molecular Weight534.44 g/mol
Exact Mass534.08
IUPAC Name1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Oc1cccnc1
InChIInChI=1S/C21H16F6N4O4S/c22-20(23,24)12-29-36(33,34)16-6-7-18(35-15-5-2-8-28-11-15)17(10-16)31-19(32)30-14-4-1-3-13(9-14)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32)
InChIKeyKAKSMWTXTMQYIT-UHFFFAOYSA-N
XLogP5.38
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 66610094
CID 66610094
CID 66610693
CID 66610693
CID 89845328
CID 89845328
CID 11567780
CID 11567780
CID 11632684
CID 11632684
CID 66610468
CID 66610468
CID 66610583
CID 66610583
CID 66610687
CID 66610687
CID 66610980
CID 66610980
CID 90101306
CID 90101306
CID 90101463
CID 90101463
CID 90101474
CID 90101474

Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101115) is 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Oc1cccnc1.
What is the InChIKey of 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KAKSMWTXTMQYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-29-36(33,34)16-6-7-18(35-15-5-2-8-28-11-15)17(10-16)31-19(32)30-14-4-1-3-13(9-14)21(25,26)27/h1-11,29H,12H2,(H2,30,31,32).
What are the key properties of 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 534.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-3-yloxy-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).