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

C25H25Cl3F4N4O3S — CID 22031048

IUPAC4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H22F4N4O3S.3ClH/c1-37(34,35)23-13-16(26)3-5-22(23)36-17-7-10-33(11-8-17)21-6-9-30-20-4-2-15(12-18(20)21)19-14-31-32-24(19)25(27,28)29;;;/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,31,32);3*1H
InChIKeyMJJOGQBJQLNEOB-UHFFFAOYSA-N
MW643.92 g/mol
LogP6.50
Rot. Bonds5

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

4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (PubChem CID 22031048) has the molecular formula C25H25Cl3F4N4O3S and a molecular weight of 643.92 g/mol. Its IUPAC name is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.

Molecular Properties

Compound Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
PubChem CID22031048
Molecular FormulaC25H25Cl3F4N4O3S
Molecular Weight643.92 g/mol
Exact Mass642.06
IUPAC Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H22F4N4O3S.3ClH/c1-37(34,35)23-13-16(26)3-5-22(23)36-17-7-10-33(11-8-17)21-6-9-30-20-4-2-15(12-18(20)21)19-14-31-32-24(19)25(27,28)29;;;/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,31,32);3*1H
InChIKeyMJJOGQBJQLNEOB-UHFFFAOYSA-N
XLogP6.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The IUPAC name of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (CID 22031048) is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.
What is the SMILES notation for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The canonical SMILES for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is CS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.Cl.Cl.Cl.
What is the InChIKey of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The InChIKey is MJJOGQBJQLNEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3S.3ClH/c1-37(34,35)23-13-16(26)3-5-22(23)36-17-7-10-33(11-8-17)21-6-9-30-20-4-2-15(12-18(20)21)19-14-31-32-24(19)25(27,28)29;;;/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,31,32);3*1H.
What are the key properties of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride has a molecular weight of 643.92 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is sourced from PubChem (CID 22031048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).