2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide

C22H19F6N3O3S — CID 52913010

IUPAC2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
SMILESCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O3S/c1-31-19(34-17-7-5-15(6-8-17)22(26,27)28)12-18(29-31)14-3-2-4-16(11-14)20(9-10-20)30-35(32,33)13-21(23,24)25/h2-8,11-12,30H,9-10,13H2,1H3
InChIKeySYNZUGBKRPGXNN-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.37
Rot. Bonds7

About 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide

2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide (PubChem CID 52913010) has the molecular formula C22H19F6N3O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
PubChem CID52913010
Molecular FormulaC22H19F6N3O3S
Molecular Weight519.47 g/mol
Exact Mass519.11
IUPAC Name2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
SMILESCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O3S/c1-31-19(34-17-7-5-15(6-8-17)22(26,27)28)12-18(29-31)14-3-2-4-16(11-14)20(9-10-20)30-35(32,33)13-21(23,24)25/h2-8,11-12,30H,9-10,13H2,1H3
InChIKeySYNZUGBKRPGXNN-UHFFFAOYSA-N
XLogP5.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoro-n-[1-(3-{3-[4-fluorophenoxymethyl]-1-methyl-1h-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 9913245
4-[4-(4-Methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355427
4-[4-(3-Fluoro-4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355822
4-[4-(4-Methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355969
N-[2-[3-[2-ethyl-5-(4-fluorophenoxy)pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 51049980
2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
CID 52913009
2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
CID 52913011
N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52913012
N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
CID 52913013
1-cyclobutyl-N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]methanesulfonamide
CID 52913129
N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
CID 52913130
2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]-N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
CID 52913131

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide (CID 52913010) is 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide is Cn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The InChIKey is SYNZUGBKRPGXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O3S/c1-31-19(34-17-7-5-15(6-8-17)22(26,27)28)12-18(29-31)14-3-2-4-16(11-14)20(9-10-20)30-35(32,33)13-21(23,24)25/h2-8,11-12,30H,9-10,13H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide has a molecular weight of 519.47 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide is sourced from PubChem (CID 52913010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).