(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride

C25H23Cl3F4N4O — CID 22032221

IUPAC(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H20F4N4O.3ClH/c26-18-4-1-15(2-5-18)23(34)16-8-11-33(12-9-16)22-7-10-30-21-6-3-17(13-19(21)22)20-14-31-32-24(20)25(27,28)29;;;/h1-7,10,13-14,16H,8-9,11-12H2,(H,31,32);3*1H
InChIKeyCEMMYNQBMMRKNJ-UHFFFAOYSA-N
MW577.84 g/mol
LogP7.15
Rot. Bonds4

About (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride

(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride (PubChem CID 22032221) has the molecular formula C25H23Cl3F4N4O and a molecular weight of 577.84 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride
PubChem CID22032221
Molecular FormulaC25H23Cl3F4N4O
Molecular Weight577.84 g/mol
Exact Mass576.09
IUPAC Name(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H20F4N4O.3ClH/c26-18-4-1-15(2-5-18)23(34)16-8-11-33(12-9-16)22-7-10-30-21-6-3-17(13-19(21)22)20-14-31-32-24(20)25(27,28)29;;;/h1-7,10,13-14,16H,8-9,11-12H2,(H,31,32);3*1H
InChIKeyCEMMYNQBMMRKNJ-UHFFFAOYSA-N
XLogP7.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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CID 46907179
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CID 51350683
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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride?
The IUPAC name of (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride (CID 22032221) is (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride.
What is the SMILES notation for (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride?
The canonical SMILES for (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride is Cl.Cl.Cl.O=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn[nH]c4C(F)(F)F)cc23)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride?
The InChIKey is CEMMYNQBMMRKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O.3ClH/c26-18-4-1-15(2-5-18)23(34)16-8-11-33(12-9-16)22-7-10-30-21-6-3-17(13-19(21)22)20-14-31-32-24(20)25(27,28)29;;;/h1-7,10,13-14,16H,8-9,11-12H2,(H,31,32);3*1H.
What are the key properties of (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride?
(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride has a molecular weight of 577.84 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride is sourced from PubChem (CID 22032221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).