3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline

C29H27F3N2O2 — CID 24951601

IUPAC3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3ncc(-c4ccccc4)c(OCCC4CCCCN4)c3c2)cc1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)36-24-12-9-20(10-13-24)22-11-14-27-25(18-22)28(35-17-15-23-8-4-5-16-33-23)26(19-34-27)21-6-2-1-3-7-21/h1-3,6-7,9-14,18-19,23,33H,4-5,8,15-17H2
InChIKeyYIQQHLOKAYYWJU-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.38
Rot. Bonds7

About 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline

3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline (PubChem CID 24951601) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline.

Molecular Properties

Compound Name3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline
PubChem CID24951601
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3ncc(-c4ccccc4)c(OCCC4CCCCN4)c3c2)cc1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)36-24-12-9-20(10-13-24)22-11-14-27-25(18-22)28(35-17-15-23-8-4-5-16-33-23)26(19-34-27)21-6-2-1-3-7-21/h1-3,6-7,9-14,18-19,23,33H,4-5,8,15-17H2
InChIKeyYIQQHLOKAYYWJU-UHFFFAOYSA-N
XLogP7.38
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline?
The IUPAC name of 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline (CID 24951601) is 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline.
What is the SMILES notation for 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline?
The canonical SMILES for 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline is FC(F)(F)Oc1ccc(-c2ccc3ncc(-c4ccccc4)c(OCCC4CCCCN4)c3c2)cc1.
What is the InChIKey of 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline?
The InChIKey is YIQQHLOKAYYWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c30-29(31,32)36-24-12-9-20(10-13-24)22-11-14-27-25(18-22)28(35-17-15-23-8-4-5-16-33-23)26(19-34-27)21-6-2-1-3-7-21/h1-3,6-7,9-14,18-19,23,33H,4-5,8,15-17H2.
What are the key properties of 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline?
3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline has a molecular weight of 492.54 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2-piperidin-2-ylethoxy)-6-[4-(trifluoromethoxy)phenyl]quinoline is sourced from PubChem (CID 24951601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).