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

C36H38F3NO5 — CID 51003812

IUPAC[1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37NO3.C2HF3O2/c1-37-33-16-9-8-15-32(33)27-17-19-31(20-18-27)38-26-10-23-35-24-21-30(22-25-35)34(36,28-11-4-2-5-12-28)29-13-6-3-7-14-29;3-2(4,5)1(6)7/h2-9,11-20,30,36H,10,21-26H2,1H3;(H,6,7)
InChIKeyNORLSUWAFVOHBP-UHFFFAOYSA-N
MW621.70 g/mol
LogP7.41
Rot. Bonds10

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

[1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 51003812) has the molecular formula C36H38F3NO5 and a molecular weight of 621.70 g/mol. Its IUPAC name is [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID51003812
Molecular FormulaC36H38F3NO5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name[1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37NO3.C2HF3O2/c1-37-33-16-9-8-15-32(33)27-17-19-31(20-18-27)38-26-10-23-35-24-21-30(22-25-35)34(36,28-11-4-2-5-12-28)29-13-6-3-7-14-29;3-2(4,5)1(6)7/h2-9,11-20,30,36H,10,21-26H2,1H3;(H,6,7)
InChIKeyNORLSUWAFVOHBP-UHFFFAOYSA-N
XLogP7.41
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 57.41
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-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 51003812) is [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is COc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is NORLSUWAFVOHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3.C2HF3O2/c1-37-33-16-9-8-15-32(33)27-17-19-31(20-18-27)38-26-10-23-35-24-21-30(22-25-35)34(36,28-11-4-2-5-12-28)29-13-6-3-7-14-29;3-2(4,5)1(6)7/h2-9,11-20,30,36H,10,21-26H2,1H3;(H,6,7).
What are the key properties of [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 621.70 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(2-methoxyphenyl)phenoxy]propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).