4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline

C43H35F3N4O3S — CID 22031520

IUPAC4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C43H35F3N4O3S/c44-43(45,46)54(51,52)38-19-17-36(18-20-38)53-37-23-26-49(27-24-37)41-22-25-47-40-21-16-31(28-39(40)41)32-29-48-50(30-32)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-30,37H,23-24,26-27H2
InChIKeyZQSRTPREXKGVLO-UHFFFAOYSA-N
MW744.84 g/mol
LogP9.28
Rot. Bonds9

About 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline

4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline (PubChem CID 22031520) has the molecular formula C43H35F3N4O3S and a molecular weight of 744.84 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
PubChem CID22031520
Molecular FormulaC43H35F3N4O3S
Molecular Weight744.84 g/mol
Exact Mass744.24
IUPAC Name4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C43H35F3N4O3S/c44-43(45,46)54(51,52)38-19-17-36(18-20-38)53-37-23-26-49(27-24-37)41-22-25-47-40-21-16-31(28-39(40)41)32-29-48-50(30-32)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-30,37H,23-24,26-27H2
InChIKeyZQSRTPREXKGVLO-UHFFFAOYSA-N
XLogP9.28
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.84
LogP ≤ 59.28
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-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The IUPAC name of 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline (CID 22031520) is 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline.
What is the SMILES notation for 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The canonical SMILES for 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline is O=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The InChIKey is ZQSRTPREXKGVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3N4O3S/c44-43(45,46)54(51,52)38-19-17-36(18-20-38)53-37-23-26-49(27-24-37)41-22-25-47-40-21-16-31(28-39(40)41)32-29-48-50(30-32)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-30,37H,23-24,26-27H2.
What are the key properties of 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline has a molecular weight of 744.84 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline is sourced from PubChem (CID 22031520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).