5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline

C25H26F3N3O — CID 69353177

IUPAC5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(C(F)(F)F)c(N)c4)CC3)cccc2n1
InChIInChI=1S/C25H26F3N3O/c1-17-5-7-20-23(30-17)3-2-4-24(20)32-14-13-31-11-9-18(10-12-31)15-19-6-8-21(22(29)16-19)25(26,27)28/h2-8,15-16H,9-14,29H2,1H3
InChIKeyONXLHKGUPLASPB-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.70
Rot. Bonds5

About 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline

5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline (PubChem CID 69353177) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline
PubChem CID69353177
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(C(F)(F)F)c(N)c4)CC3)cccc2n1
InChIInChI=1S/C25H26F3N3O/c1-17-5-7-20-23(30-17)3-2-4-24(20)32-14-13-31-11-9-18(10-12-31)15-19-6-8-21(22(29)16-19)25(26,27)28/h2-8,15-16H,9-14,29H2,1H3
InChIKeyONXLHKGUPLASPB-UHFFFAOYSA-N
XLogP5.70
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline (CID 69353177) is 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline is Cc1ccc2c(OCCN3CCC(=Cc4ccc(C(F)(F)F)c(N)c4)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline?
The InChIKey is ONXLHKGUPLASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-17-5-7-20-23(30-17)3-2-4-24(20)32-14-13-31-11-9-18(10-12-31)15-19-6-8-21(22(29)16-19)25(26,27)28/h2-8,15-16H,9-14,29H2,1H3.
What are the key properties of 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline?
5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline has a molecular weight of 441.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-ylidene]methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 69353177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).