4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid

C30H33F3N2O5 — CID 46926619

IUPAC4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O3.C2HF3O2/c29-27(31)22-12-14-26(15-13-22)33-21-7-18-30-19-16-25(17-20-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-15,25,32H,7,16-21H2,(H2,29,31);(H,6,7)
InChIKeyIIGMHUFEJYBUGG-UHFFFAOYSA-N
MW558.60 g/mol
LogP4.84
Rot. Bonds9

About 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid

4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 46926619) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID46926619
Molecular FormulaC30H33F3N2O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Name4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N2O3.C2HF3O2/c29-27(31)22-12-14-26(15-13-22)33-21-7-18-30-19-16-25(17-20-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-15,25,32H,7,16-21H2,(H2,29,31);(H,6,7)
InChIKeyIIGMHUFEJYBUGG-UHFFFAOYSA-N
XLogP4.84
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
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 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid (CID 46926619) is 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIGMHUFEJYBUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3.C2HF3O2/c29-27(31)22-12-14-26(15-13-22)33-21-7-18-30-19-16-25(17-20-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-15,25,32H,7,16-21H2,(H2,29,31);(H,6,7).
What are the key properties of 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid?
4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46926619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).