8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline

C23H23F3N2O — CID 58948337

IUPAC8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline
SMILESCc1cccc2c(OC3CCN(C(c4ccccc4)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C23H23F3N2O/c1-16-6-5-9-19-20(10-13-27-21(16)19)29-18-11-14-28(15-12-18)22(23(24,25)26)17-7-3-2-4-8-17/h2-10,13,18,22H,11-12,14-15H2,1H3
InChIKeyVLVPKWNIXPIHBZ-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.69
Rot. Bonds4

About 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline

8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline (PubChem CID 58948337) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline
PubChem CID58948337
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline
SMILESCc1cccc2c(OC3CCN(C(c4ccccc4)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C23H23F3N2O/c1-16-6-5-9-19-20(10-13-27-21(16)19)29-18-11-14-28(15-12-18)22(23(24,25)26)17-7-3-2-4-8-17/h2-10,13,18,22H,11-12,14-15H2,1H3
InChIKeyVLVPKWNIXPIHBZ-UHFFFAOYSA-N
XLogP5.69
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline?
The IUPAC name of 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline (CID 58948337) is 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline.
What is the SMILES notation for 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline?
The canonical SMILES for 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline is Cc1cccc2c(OC3CCN(C(c4ccccc4)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline?
The InChIKey is VLVPKWNIXPIHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-16-6-5-9-19-20(10-13-27-21(16)19)29-18-11-14-28(15-12-18)22(23(24,25)26)17-7-3-2-4-8-17/h2-10,13,18,22H,11-12,14-15H2,1H3.
What are the key properties of 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline?
8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline has a molecular weight of 400.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline is sourced from PubChem (CID 58948337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).