4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride

C25H26Cl3F3N4O3S — CID 22031925

IUPAC4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1ccccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)23-5-3-2-4-22(23)35-17-9-12-32(13-10-17)21-8-11-29-20-7-6-16(14-18(20)21)19-15-30-31-24(19)25(26,27)28;;;/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,30,31);3*1H
InChIKeyYIWNGJICJZZVFV-UHFFFAOYSA-N
MW625.93 g/mol
LogP6.36
Rot. Bonds5

About 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride

4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (PubChem CID 22031925) has the molecular formula C25H26Cl3F3N4O3S and a molecular weight of 625.93 g/mol. Its IUPAC name is 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.

Molecular Properties

Compound Name4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
PubChem CID22031925
Molecular FormulaC25H26Cl3F3N4O3S
Molecular Weight625.93 g/mol
Exact Mass624.07
IUPAC Name4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1ccccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)23-5-3-2-4-22(23)35-17-9-12-32(13-10-17)21-8-11-29-20-7-6-16(14-18(20)21)19-15-30-31-24(19)25(26,27)28;;;/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,30,31);3*1H
InChIKeyYIWNGJICJZZVFV-UHFFFAOYSA-N
XLogP6.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The IUPAC name of 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (CID 22031925) is 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.
What is the SMILES notation for 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The canonical SMILES for 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is CS(=O)(=O)c1ccccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl.
What is the InChIKey of 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The InChIKey is YIWNGJICJZZVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)23-5-3-2-4-22(23)35-17-9-12-32(13-10-17)21-8-11-29-20-7-6-16(14-18(20)21)19-15-30-31-24(19)25(26,27)28;;;/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,30,31);3*1H.
What are the key properties of 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride has a molecular weight of 625.93 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is sourced from PubChem (CID 22031925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).