diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

C33H34F3N3O4 — CID 51003821

IUPACdiphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C31H33N3O2.C2HF3O2/c35-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-19-34(20-17-29)18-7-21-36-30-14-12-25(13-15-30)26-22-32-24-33-23-26;3-2(4,5)1(6)7/h1-6,8-15,22-24,29,35H,7,16-21H2;(H,6,7)
InChIKeyHKWTXDMZMWZNMO-UHFFFAOYSA-N
MW593.65 g/mol
LogP6.19
Rot. Bonds9

About diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 51003821) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID51003821
Molecular FormulaC33H34F3N3O4
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Namediphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C31H33N3O2.C2HF3O2/c35-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-19-34(20-17-29)18-7-21-36-30-14-12-25(13-15-30)26-22-32-24-33-23-26;3-2(4,5)1(6)7/h1-6,8-15,22-24,29,35H,7,16-21H2;(H,6,7)
InChIKeyHKWTXDMZMWZNMO-UHFFFAOYSA-N
XLogP6.19
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 51003821) is diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3cncnc3)cc2)CC1.
What is the InChIKey of diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is HKWTXDMZMWZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2.C2HF3O2/c35-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-19-34(20-17-29)18-7-21-36-30-14-12-25(13-15-30)26-22-32-24-33-23-26;3-2(4,5)1(6)7/h1-6,8-15,22-24,29,35H,7,16-21H2;(H,6,7).
What are the key properties of diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 593.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[3-(4-pyrimidin-5-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).