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

C23H18F9N3O3S — CID 52913011

IUPAC2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n(CC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C23H18F9N3O3S/c24-21(25,26)12-35-19(38-17-6-4-15(5-7-17)23(30,31)32)11-18(33-35)14-2-1-3-16(10-14)20(8-9-20)34-39(36,37)13-22(27,28)29/h1-7,10-11,34H,8-9,12-13H2
InChIKeyMGOKOSZBRIWUIW-UHFFFAOYSA-N
MW587.46 g/mol
LogP6.39
Rot. Bonds8

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

2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide (PubChem CID 52913011) has the molecular formula C23H18F9N3O3S and a molecular weight of 587.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
PubChem CID52913011
Molecular FormulaC23H18F9N3O3S
Molecular Weight587.46 g/mol
Exact Mass587.09
IUPAC Name2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n(CC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C23H18F9N3O3S/c24-21(25,26)12-35-19(38-17-6-4-15(5-7-17)23(30,31)32)11-18(33-35)14-2-1-3-16(10-14)20(8-9-20)34-39(36,37)13-22(27,28)29/h1-7,10-11,34H,8-9,12-13H2
InChIKeyMGOKOSZBRIWUIW-UHFFFAOYSA-N
XLogP6.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide (CID 52913011) is 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n(CC(F)(F)F)n3)c2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
The InChIKey is MGOKOSZBRIWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F9N3O3S/c24-21(25,26)12-35-19(38-17-6-4-15(5-7-17)23(30,31)32)11-18(33-35)14-2-1-3-16(10-14)20(8-9-20)34-39(36,37)13-22(27,28)29/h1-7,10-11,34H,8-9,12-13H2.
What are the key properties of 2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide?
2,2,2-trifluoro-N-[1-[3-[1-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide has a molecular weight of 587.46 g/mol, XLogP of 6.39, 8 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-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]ethanesulfonamide is sourced from PubChem (CID 52913011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).