4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

C25H23F3N4O3S — CID 22031121

IUPAC4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C25H23F3N4O3S/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31)
InChIKeyKGSJFSIEXOPLFH-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.09
Rot. Bonds5

About 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 22031121) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
PubChem CID22031121
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C25H23F3N4O3S/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31)
InChIKeyKGSJFSIEXOPLFH-UHFFFAOYSA-N
XLogP5.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (CID 22031121) is 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is CS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is KGSJFSIEXOPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31).
What are the key properties of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 516.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is sourced from PubChem (CID 22031121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).