4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C42H35F3N4O2S2 — CID 22927804

IUPAC4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C42H35F3N4O2S2/c1-53(50,51)39-23-22-38(52-39)37-19-11-12-26-48(37)36-24-25-46-35-21-20-29(27-33(35)36)34-28-49(47-40(34)42(43,44)45)41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,20-25,27-28,37H,11-12,19,26H2,1H3
InChIKeyQKZIUHRHJVJHEE-UHFFFAOYSA-N
MW748.90 g/mol
LogP10.15
Rot. Bonds8

About 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22927804) has the molecular formula C42H35F3N4O2S2 and a molecular weight of 748.90 g/mol. Its IUPAC name is 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22927804
Molecular FormulaC42H35F3N4O2S2
Molecular Weight748.90 g/mol
Exact Mass748.22
IUPAC Name4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C42H35F3N4O2S2/c1-53(50,51)39-23-22-38(52-39)37-19-11-12-26-48(37)36-24-25-46-35-21-20-29(27-33(35)36)34-28-49(47-40(34)42(43,44)45)41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,20-25,27-28,37H,11-12,19,26H2,1H3
InChIKeyQKZIUHRHJVJHEE-UHFFFAOYSA-N
XLogP10.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22927804) is 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CS(=O)(=O)c1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1.
What is the InChIKey of 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is QKZIUHRHJVJHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N4O2S2/c1-53(50,51)39-23-22-38(52-39)37-19-11-12-26-48(37)36-24-25-46-35-21-20-29(27-33(35)36)34-28-49(47-40(34)42(43,44)45)41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,20-25,27-28,37H,11-12,19,26H2,1H3.
What are the key properties of 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 748.90 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylsulfonylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22927804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).