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

C32H38F3NO4 — CID 51049878

IUPACdiphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37NO2.C2HF3O2/c1-24(2)25-14-16-29(17-15-25)33-23-9-20-31-21-18-28(19-22-31)30(32,26-10-5-3-6-11-26)27-12-7-4-8-13-27;3-2(4,5)1(6)7/h3-8,10-17,24,28,32H,9,18-23H2,1-2H3;(H,6,7)
InChIKeyYNIDHPKXBQDCOD-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.86
Rot. Bonds9

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

diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 51049878) has the molecular formula C32H38F3NO4 and a molecular weight of 557.65 g/mol. Its IUPAC name is diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID51049878
Molecular FormulaC32H38F3NO4
Molecular Weight557.65 g/mol
Exact Mass557.28
IUPAC Namediphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37NO2.C2HF3O2/c1-24(2)25-14-16-29(17-15-25)33-23-9-20-31-21-18-28(19-22-31)30(32,26-10-5-3-6-11-26)27-12-7-4-8-13-27;3-2(4,5)1(6)7/h3-8,10-17,24,28,32H,9,18-23H2,1-2H3;(H,6,7)
InChIKeyYNIDHPKXBQDCOD-UHFFFAOYSA-N
XLogP6.86
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 51049878) is diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is YNIDHPKXBQDCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2.C2HF3O2/c1-24(2)25-14-16-29(17-15-25)33-23-9-20-31-21-18-28(19-22-31)30(32,26-10-5-3-6-11-26)27-12-7-4-8-13-27;3-2(4,5)1(6)7/h3-8,10-17,24,28,32H,9,18-23H2,1-2H3;(H,6,7).
What are the key properties of diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 557.65 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[3-(4-propan-2-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51049878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).