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

C30H34F3NO4 — CID 53300856

IUPAC[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO2.C2HF3O2/c1-23-13-15-27(16-14-23)31-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;3-2(4,5)1(6)7/h2-7,9-16,26,30H,8,17-22H2,1H3;(H,6,7)
InChIKeyPWPRZOJAIWYSAP-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.05
Rot. Bonds8

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

[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 53300856) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 g/mol. Its IUPAC name is [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID53300856
Molecular FormulaC30H34F3NO4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO2.C2HF3O2/c1-23-13-15-27(16-14-23)31-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;3-2(4,5)1(6)7/h2-7,9-16,26,30H,8,17-22H2,1H3;(H,6,7)
InChIKeyPWPRZOJAIWYSAP-UHFFFAOYSA-N
XLogP6.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.05
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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Related Compounds

UK 78282
CID 656768
Alx 5407
CID 6604909
2-[[3-(4-Fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid
CID 5311283
Snap-5114
CID 10458835
Org 24598
CID 5311285
3-({3-[4-(Biphenyl-4-yloxy)-phenoxy]-propyl}-methyl-amino)-propionic acid
CID 9909236
4-[Bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
CID 14407108
ALX 5407 hydrochloride
CID 16078946
4-[(E)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
CID 127030255
1-[4-(4-Isopropylphenoxy)butyl]piperidine
CID 24792262
1-(4-Butoxyphenyl)-2-phenyl-3-piperidylpropan-1-ol
CID 3102584
3-({3-[4-(4-Fluoro-benzyl)-phenoxy]-propyl}-methyl-amino)-propionic acid
CID 10871680

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 53300856) is [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is PWPRZOJAIWYSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2.C2HF3O2/c1-23-13-15-27(16-14-23)31-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;3-2(4,5)1(6)7/h2-7,9-16,26,30H,8,17-22H2,1H3;(H,6,7).
What are the key properties of [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).