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

C25H23Cl3F6N4O3S — CID 22031547

IUPAC6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F6N4O3S.3ClH/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);3*1H
InChIKeyWOMBCRZIUYDDIS-UHFFFAOYSA-N
MW679.90 g/mol
LogP7.25
Rot. Bonds5

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

6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride (PubChem CID 22031547) has the molecular formula C25H23Cl3F6N4O3S and a molecular weight of 679.90 g/mol. Its IUPAC name is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride.

Molecular Properties

Compound Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
PubChem CID22031547
Molecular FormulaC25H23Cl3F6N4O3S
Molecular Weight679.90 g/mol
Exact Mass678.05
IUPAC Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H20F6N4O3S.3ClH/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);3*1H
InChIKeyWOMBCRZIUYDDIS-UHFFFAOYSA-N
XLogP7.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 57.25
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;trihydrochloride?
The IUPAC name of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride (CID 22031547) is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride.
What is the SMILES notation for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
The canonical SMILES for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride is Cl.Cl.Cl.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;trihydrochloride?
The InChIKey is WOMBCRZIUYDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O3S.3ClH/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);3*1H.
What are the key properties of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride has a molecular weight of 679.90 g/mol, XLogP of 7.25, 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;trihydrochloride is sourced from PubChem (CID 22031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).