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

C24H24Cl3F3N4O3S — CID 22031410

IUPAC6-(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]c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3S.3ClH/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17;;;/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30);3*1H
InChIKeyPZLRDFQTAKVUON-UHFFFAOYSA-N
MW611.90 g/mol
LogP6.23
Rot. Bonds5

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

6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride (PubChem CID 22031410) has the molecular formula C24H24Cl3F3N4O3S and a molecular weight of 611.90 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride.

Molecular Properties

Compound Name6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
PubChem CID22031410
Molecular FormulaC24H24Cl3F3N4O3S
Molecular Weight611.90 g/mol
Exact Mass610.06
IUPAC Name6-(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]c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3S.3ClH/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17;;;/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30);3*1H
InChIKeyPZLRDFQTAKVUON-UHFFFAOYSA-N
XLogP6.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.90
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
The IUPAC name of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride (CID 22031410) is 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride.
What is the SMILES notation for 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
The canonical SMILES for 6-(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]c5)cc34)CC2)cc1)C(F)(F)F.
What is the InChIKey of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
The InChIKey is PZLRDFQTAKVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S.3ClH/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17;;;/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30);3*1H.
What are the key properties of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride?
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride has a molecular weight of 611.90 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride is sourced from PubChem (CID 22031410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).