piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid

C22H28F3N3O3 — CID 167966208

IUPACpiperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(C1CCNCC1)C1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C20H27N3O.C2HF3O2/c24-20(16-7-11-21-12-8-16)17-9-13-23(14-10-17)19-6-5-15-3-1-2-4-18(15)22-19;3-2(4,5)1(6)7/h1-6,16-17,20-21,24H,7-14H2;(H,6,7)
InChIKeyMFHAJYBLBREAAR-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.44
Rot. Bonds3

About piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid

piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid (PubChem CID 167966208) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid
PubChem CID167966208
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Namepiperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(C1CCNCC1)C1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C20H27N3O.C2HF3O2/c24-20(16-7-11-21-12-8-16)17-9-13-23(14-10-17)19-6-5-15-3-1-2-4-18(15)22-19;3-2(4,5)1(6)7/h1-6,16-17,20-21,24H,7-14H2;(H,6,7)
InChIKeyMFHAJYBLBREAAR-UHFFFAOYSA-N
XLogP3.44
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid (CID 167966208) is piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(C1CCNCC1)C1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid?
The InChIKey is MFHAJYBLBREAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.C2HF3O2/c24-20(16-7-11-21-12-8-16)17-9-13-23(14-10-17)19-6-5-15-3-1-2-4-18(15)22-19;3-2(4,5)1(6)7/h1-6,16-17,20-21,24H,7-14H2;(H,6,7).
What are the key properties of piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid?
piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid has a molecular weight of 439.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167966208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).