[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

C30H34F3NO5 — CID 51049861

IUPAC[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO3.C2HF3O2/c1-31-26-13-15-27(16-14-26)32-22-8-19-29-20-17-25(18-21-29)28(30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-16,25,30H,8,17-22H2,1H3;(H,6,7)
InChIKeyXEDTWPSYUQAOTQ-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.75
Rot. Bonds9

About [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 51049861) has the molecular formula C30H34F3NO5 and a molecular weight of 545.60 g/mol. Its IUPAC name is [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID51049861
Molecular FormulaC30H34F3NO5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Name[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO3.C2HF3O2/c1-31-26-13-15-27(16-14-26)32-22-8-19-29-20-17-25(18-21-29)28(30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-16,25,30H,8,17-22H2,1H3;(H,6,7)
InChIKeyXEDTWPSYUQAOTQ-UHFFFAOYSA-N
XLogP5.75
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.75
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 [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 51049861) is [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is COc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is XEDTWPSYUQAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3.C2HF3O2/c1-31-26-13-15-27(16-14-26)32-22-8-19-29-20-17-25(18-21-29)28(30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;3-2(4,5)1(6)7/h2-7,9-16,25,30H,8,17-22H2,1H3;(H,6,7).
What are the key properties of [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 545.60 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51049861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).