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

C22H23F6N3O3S — CID 90145376

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H23F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-3,5-6,9-10,12,15-16,29H,4,7-8,11,13H2,(H2,30,31,32)
InChIKeyUGSIFQMJCQQMKY-UHFFFAOYSA-N
MW523.50 g/mol
LogP5.44
Rot. Bonds6

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

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 90145376) has the molecular formula C22H23F6N3O3S and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID90145376
Molecular FormulaC22H23F6N3O3S
Molecular Weight523.50 g/mol
Exact Mass523.14
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H23F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-3,5-6,9-10,12,15-16,29H,4,7-8,11,13H2,(H2,30,31,32)
InChIKeyUGSIFQMJCQQMKY-UHFFFAOYSA-N
XLogP5.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 90145376) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is UGSIFQMJCQQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-3,5-6,9-10,12,15-16,29H,4,7-8,11,13H2,(H2,30,31,32).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 523.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 90145376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).