diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

C30H32F3N5O4 — CID 46926643

IUPACdiphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C28H31N5O2.C2HF3O2/c34-28(23-8-3-1-4-9-23,24-10-5-2-6-11-24)25-16-19-33(20-17-25)18-7-21-35-26-14-12-22(13-15-26)27-29-31-32-30-27;3-2(4,5)1(6)7/h1-6,8-15,25,34H,7,16-21H2,(H,29,30,31,32);(H,6,7)
InChIKeyVHTIFHZMIKLQDO-UHFFFAOYSA-N
MW583.61 g/mol
LogP4.92
Rot. Bonds9

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

diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 46926643) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID46926643
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Namediphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C28H31N5O2.C2HF3O2/c34-28(23-8-3-1-4-9-23,24-10-5-2-6-11-24)25-16-19-33(20-17-25)18-7-21-35-26-14-12-22(13-15-26)27-29-31-32-30-27;3-2(4,5)1(6)7/h1-6,8-15,25,34H,7,16-21H2,(H,29,30,31,32);(H,6,7)
InChIKeyVHTIFHZMIKLQDO-UHFFFAOYSA-N
XLogP4.92
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 46926643) is diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VHTIFHZMIKLQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C2HF3O2/c34-28(23-8-3-1-4-9-23,24-10-5-2-6-11-24)25-16-19-33(20-17-25)18-7-21-35-26-14-12-22(13-15-26)27-29-31-32-30-27;3-2(4,5)1(6)7/h1-6,8-15,25,34H,7,16-21H2,(H,29,30,31,32);(H,6,7).
What are the key properties of diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 583.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46926643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).