N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide

C25H22F4N4O2S — CID 10186224

IUPACN-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCNc2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O2S/c1-36(34,35)33-20-9-2-16(3-10-20)12-13-30-23-11-6-18(14-22(23)25(27,28)29)21-15-31-32-24(21)17-4-7-19(26)8-5-17/h2-11,14-15,30,33H,12-13H2,1H3,(H,31,32)
InChIKeyUTGLOIZUCLMBFP-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.93
Rot. Bonds8

About N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide (PubChem CID 10186224) has the molecular formula C25H22F4N4O2S and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide
PubChem CID10186224
Molecular FormulaC25H22F4N4O2S
Molecular Weight518.54 g/mol
Exact Mass518.14
IUPAC NameN-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCNc2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O2S/c1-36(34,35)33-20-9-2-16(3-10-20)12-13-30-23-11-6-18(14-22(23)25(27,28)29)21-15-31-32-24(21)17-4-7-19(26)8-5-17/h2-11,14-15,30,33H,12-13H2,1H3,(H,31,32)
InChIKeyUTGLOIZUCLMBFP-UHFFFAOYSA-N
XLogP5.93
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide (CID 10186224) is N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCNc2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide?
The InChIKey is UTGLOIZUCLMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2S/c1-36(34,35)33-20-9-2-16(3-10-20)12-13-30-23-11-6-18(14-22(23)25(27,28)29)21-15-31-32-24(21)17-4-7-19(26)8-5-17/h2-11,14-15,30,33H,12-13H2,1H3,(H,31,32).
What are the key properties of N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide has a molecular weight of 518.54 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)anilino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10186224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).