diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

C34H35F3N2O4 — CID 51003816

IUPACdiphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C32H34N2O2.C2HF3O2/c35-32(28-8-3-1-4-9-28,29-10-5-2-6-11-29)30-18-23-34(24-19-30)22-7-25-36-31-14-12-26(13-15-31)27-16-20-33-21-17-27;3-2(4,5)1(6)7/h1-6,8-17,20-21,30,35H,7,18-19,22-25H2;(H,6,7)
InChIKeyKJYJYTGTLKXKER-UHFFFAOYSA-N
MW592.66 g/mol
LogP6.80
Rot. Bonds9

About diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 51003816) has the molecular formula C34H35F3N2O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID51003816
Molecular FormulaC34H35F3N2O4
Molecular Weight592.66 g/mol
Exact Mass592.25
IUPAC Namediphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C32H34N2O2.C2HF3O2/c35-32(28-8-3-1-4-9-28,29-10-5-2-6-11-29)30-18-23-34(24-19-30)22-7-25-36-31-14-12-26(13-15-31)27-16-20-33-21-17-27;3-2(4,5)1(6)7/h1-6,8-17,20-21,30,35H,7,18-19,22-25H2;(H,6,7)
InChIKeyKJYJYTGTLKXKER-UHFFFAOYSA-N
XLogP6.80
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 51003816) is diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1.
What is the InChIKey of diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is KJYJYTGTLKXKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2.C2HF3O2/c35-32(28-8-3-1-4-9-28,29-10-5-2-6-11-29)30-18-23-34(24-19-30)22-7-25-36-31-14-12-26(13-15-31)27-16-20-33-21-17-27;3-2(4,5)1(6)7/h1-6,8-17,20-21,30,35H,7,18-19,22-25H2;(H,6,7).
What are the key properties of diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 592.66 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[3-(4-pyridin-4-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).