2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol

C28H33F3N4O — CID 10028867

IUPAC2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESOc1c(CN2CCCCC2)cc(CN2CCCCC2)cc1Nc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H33F3N4O/c29-28(30,31)26-17-24(22-9-3-4-10-23(22)33-26)32-25-16-20(18-34-11-5-1-6-12-34)15-21(27(25)36)19-35-13-7-2-8-14-35/h3-4,9-10,15-17,36H,1-2,5-8,11-14,18-19H2,(H,32,33)
InChIKeyDTXMYDQDFIBASB-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.67
Rot. Bonds6

About 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol

2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol (PubChem CID 10028867) has the molecular formula C28H33F3N4O and a molecular weight of 498.59 g/mol. Its IUPAC name is 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol
PubChem CID10028867
Molecular FormulaC28H33F3N4O
Molecular Weight498.59 g/mol
Exact Mass498.26
IUPAC Name2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESOc1c(CN2CCCCC2)cc(CN2CCCCC2)cc1Nc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H33F3N4O/c29-28(30,31)26-17-24(22-9-3-4-10-23(22)33-26)32-25-16-20(18-34-11-5-1-6-12-34)15-21(27(25)36)19-35-13-7-2-8-14-35/h3-4,9-10,15-17,36H,1-2,5-8,11-14,18-19H2,(H,32,33)
InChIKeyDTXMYDQDFIBASB-UHFFFAOYSA-N
XLogP6.67
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The IUPAC name of 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol (CID 10028867) is 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The canonical SMILES for 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol is Oc1c(CN2CCCCC2)cc(CN2CCCCC2)cc1Nc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The InChIKey is DTXMYDQDFIBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O/c29-28(30,31)26-17-24(22-9-3-4-10-23(22)33-26)32-25-16-20(18-34-11-5-1-6-12-34)15-21(27(25)36)19-35-13-7-2-8-14-35/h3-4,9-10,15-17,36H,1-2,5-8,11-14,18-19H2,(H,32,33).
What are the key properties of 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol?
2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol has a molecular weight of 498.59 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(piperidin-1-ylmethyl)-6-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenol is sourced from PubChem (CID 10028867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).