2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine

C23H24F6N4O3S — CID 52913131

IUPAC2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F6N4O3S/c1-4-33-20(36-18-10-8-16(9-11-18)23(27,28)29)13-19(31-33)15-6-5-7-17(12-15)21(2,3)32-37(34,35)30-14-22(24,25)26/h5-13,30,32H,4,14H2,1-3H3
InChIKeyCNZIHJFLKHUCNL-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.60
Rot. Bonds9

About 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine

2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine (PubChem CID 52913131) has the molecular formula C23H24F6N4O3S and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine.

Molecular Properties

Compound Name2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
PubChem CID52913131
Molecular FormulaC23H24F6N4O3S
Molecular Weight550.53 g/mol
Exact Mass550.15
IUPAC Name2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F6N4O3S/c1-4-33-20(36-18-10-8-16(9-11-18)23(27,28)29)13-19(31-33)15-6-5-7-17(12-15)21(2,3)32-37(34,35)30-14-22(24,25)26/h5-13,30,32H,4,14H2,1-3H3
InChIKeyCNZIHJFLKHUCNL-UHFFFAOYSA-N
XLogP5.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine?
The IUPAC name of 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine (CID 52913131) is 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine.
What is the SMILES notation for 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine?
The canonical SMILES for 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine?
The InChIKey is CNZIHJFLKHUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O3S/c1-4-33-20(36-18-10-8-16(9-11-18)23(27,28)29)13-19(31-33)15-6-5-7-17(12-15)21(2,3)32-37(34,35)30-14-22(24,25)26/h5-13,30,32H,4,14H2,1-3H3.
What are the key properties of 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine?
2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine has a molecular weight of 550.53 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine is sourced from PubChem (CID 52913131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).