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

C25H22F4N4O3S — CID 22031049

IUPAC4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H22F4N4O3S/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)
InChIKeyIGMLKKFMBFLZAX-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.23
Rot. Bonds5

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

4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 22031049) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
PubChem CID22031049
Molecular FormulaC25H22F4N4O3S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H22F4N4O3S/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)
InChIKeyIGMLKKFMBFLZAX-UHFFFAOYSA-N
XLogP5.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.23
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?
The IUPAC name of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (CID 22031049) is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is CS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is IGMLKKFMBFLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/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).
What are the key properties of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 534.54 g/mol, XLogP of 5.23, 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 is sourced from PubChem (CID 22031049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).