6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline

C25H20F6N4O3S — CID 22031548

IUPAC6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F6N4O3S/c26-24(27,28)23-20(14-33-34-23)15-1-6-21-19(13-15)22(7-10-32-21)35-11-8-17(9-12-35)38-16-2-4-18(5-3-16)39(36,37)25(29,30)31/h1-7,10,13-14,17H,8-9,11-12H2,(H,33,34)
InChIKeyNSWSTPUHNBLGDF-UHFFFAOYSA-N
MW570.52 g/mol
LogP5.99
Rot. Bonds5

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

6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline (PubChem CID 22031548) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
PubChem CID22031548
Molecular FormulaC25H20F6N4O3S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F6N4O3S/c26-24(27,28)23-20(14-33-34-23)15-1-6-21-19(13-15)22(7-10-32-21)35-11-8-17(9-12-35)38-16-2-4-18(5-3-16)39(36,37)25(29,30)31/h1-7,10,13-14,17H,8-9,11-12H2,(H,33,34)
InChIKeyNSWSTPUHNBLGDF-UHFFFAOYSA-N
XLogP5.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The IUPAC name of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline (CID 22031548) is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline.
What is the SMILES notation for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The canonical SMILES for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline is O=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1)C(F)(F)F.
What is the InChIKey of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The InChIKey is NSWSTPUHNBLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c26-24(27,28)23-20(14-33-34-23)15-1-6-21-19(13-15)22(7-10-32-21)35-11-8-17(9-12-35)38-16-2-4-18(5-3-16)39(36,37)25(29,30)31/h1-7,10,13-14,17H,8-9,11-12H2,(H,33,34).
What are the key properties of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline has a molecular weight of 570.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline is sourced from PubChem (CID 22031548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).