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

C23H23F6N3O4S — CID 52913009

IUPAC2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCC(C)(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CCO)n2)c1
InChIInChI=1S/C23H23F6N3O4S/c1-21(2,31-37(34,35)14-22(24,25)26)17-5-3-4-15(12-17)19-13-20(32(30-19)10-11-33)36-18-8-6-16(7-9-18)23(27,28)29/h3-9,12-13,31,33H,10-11,14H2,1-2H3
InChIKeyBPCXEGRSLJQXRD-UHFFFAOYSA-N
MW551.51 g/mol
LogP5.07
Rot. Bonds9

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

2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide (PubChem CID 52913009) has the molecular formula C23H23F6N3O4S and a molecular weight of 551.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
PubChem CID52913009
Molecular FormulaC23H23F6N3O4S
Molecular Weight551.51 g/mol
Exact Mass551.13
IUPAC Name2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCC(C)(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CCO)n2)c1
InChIInChI=1S/C23H23F6N3O4S/c1-21(2,31-37(34,35)14-22(24,25)26)17-5-3-4-15(12-17)19-13-20(32(30-19)10-11-33)36-18-8-6-16(7-9-18)23(27,28)29/h3-9,12-13,31,33H,10-11,14H2,1-2H3
InChIKeyBPCXEGRSLJQXRD-UHFFFAOYSA-N
XLogP5.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide (CID 52913009) is 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide is CC(C)(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(F)(F)F)cc3)n(CCO)n2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The InChIKey is BPCXEGRSLJQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O4S/c1-21(2,31-37(34,35)14-22(24,25)26)17-5-3-4-15(12-17)19-13-20(32(30-19)10-11-33)36-18-8-6-16(7-9-18)23(27,28)29/h3-9,12-13,31,33H,10-11,14H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide has a molecular weight of 551.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[1-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide is sourced from PubChem (CID 52913009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).