6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

C43H36F3N5 — CID 22031230

IUPAC6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C43H36F3N5/c1-31-39(30-51(48-31)42(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35)32-20-21-40-38(28-32)41(22-23-47-40)50-26-24-49(25-27-50)37-19-11-18-36(29-37)43(44,45)46/h2-23,28-30H,24-27H2,1H3
InChIKeyKYBOWEJELSOLHF-UHFFFAOYSA-N
MW679.79 g/mol
LogP9.59
Rot. Bonds7

About 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (PubChem CID 22031230) has the molecular formula C43H36F3N5 and a molecular weight of 679.79 g/mol. Its IUPAC name is 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
PubChem CID22031230
Molecular FormulaC43H36F3N5
Molecular Weight679.79 g/mol
Exact Mass679.29
IUPAC Name6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C43H36F3N5/c1-31-39(30-51(48-31)42(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35)32-20-21-40-38(28-32)41(22-23-47-40)50-26-24-49(25-27-50)37-19-11-18-36(29-37)43(44,45)46/h2-23,28-30H,24-27H2,1H3
InChIKeyKYBOWEJELSOLHF-UHFFFAOYSA-N
XLogP9.59
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (CID 22031230) is 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The InChIKey is KYBOWEJELSOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F3N5/c1-31-39(30-51(48-31)42(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35)32-20-21-40-38(28-32)41(22-23-47-40)50-26-24-49(25-27-50)37-19-11-18-36(29-37)43(44,45)46/h2-23,28-30H,24-27H2,1H3.
What are the key properties of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline has a molecular weight of 679.79 g/mol, XLogP of 9.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 22031230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).