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

C35H34F5NO4 — CID 51003819

IUPAC[1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C33H33F2NO2.C2HF3O2/c34-29-14-17-31(32(35)24-29)25-12-15-30(16-13-25)38-23-7-20-36-21-18-28(19-22-36)33(37,26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-17,24,28,37H,7,18-23H2;(H,6,7)
InChIKeyUEAFXANAVGUDAR-UHFFFAOYSA-N
MW627.65 g/mol
LogP7.68
Rot. Bonds9

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

[1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 51003819) has the molecular formula C35H34F5NO4 and a molecular weight of 627.65 g/mol. Its IUPAC name is [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID51003819
Molecular FormulaC35H34F5NO4
Molecular Weight627.65 g/mol
Exact Mass627.24
IUPAC Name[1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C33H33F2NO2.C2HF3O2/c34-29-14-17-31(32(35)24-29)25-12-15-30(16-13-25)38-23-7-20-36-21-18-28(19-22-36)33(37,26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-17,24,28,37H,7,18-23H2;(H,6,7)
InChIKeyUEAFXANAVGUDAR-UHFFFAOYSA-N
XLogP7.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 57.68
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 [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 51003819) is [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is UEAFXANAVGUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO2.C2HF3O2/c34-29-14-17-31(32(35)24-29)25-12-15-30(16-13-25)38-23-7-20-36-21-18-28(19-22-36)33(37,26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-17,24,28,37H,7,18-23H2;(H,6,7).
What are the key properties of [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 627.65 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(2,4-difluorophenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).