[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

C23H24F3N3O — CID 133400585

IUPAC[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1
InChIInChI=1S/C23H24F3N3O/c24-23(25,26)18-3-6-20-21(7-10-27-22(20)13-18)28-14-16-1-4-19(5-2-16)29-11-8-17(15-30)9-12-29/h1-7,10,13,17,30H,8-9,11-12,14-15H2,(H,27,28)
InChIKeyXKVHAZYSBHNEQO-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.07
Rot. Bonds5

About [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 133400585) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID133400585
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1
InChIInChI=1S/C23H24F3N3O/c24-23(25,26)18-3-6-20-21(7-10-27-22(20)13-18)28-14-16-1-4-19(5-2-16)29-11-8-17(15-30)9-12-29/h1-7,10,13,17,30H,8-9,11-12,14-15H2,(H,27,28)
InChIKeyXKVHAZYSBHNEQO-UHFFFAOYSA-N
XLogP5.07
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 133400585) is [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is OCC1CCN(c2ccc(CNc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.
What is the InChIKey of [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is XKVHAZYSBHNEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c24-23(25,26)18-3-6-20-21(7-10-27-22(20)13-18)28-14-16-1-4-19(5-2-16)29-11-8-17(15-30)9-12-29/h1-7,10,13,17,30H,8-9,11-12,14-15H2,(H,27,28).
What are the key properties of [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 415.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 133400585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).