(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid

C30H34F3NO4 — CID 67542836

IUPAC(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCOCCCc1ccccc1CO[C@H]1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO2.C2HF3O2/c1-30-18-8-15-23-11-5-6-12-26(23)21-31-28-20-29-17-16-27(28)25-14-7-13-24(19-25)22-9-3-2-4-10-22;3-2(4,5)1(6)7/h2-7,9-14,19,27-29H,8,15-18,20-21H2,1H3;(H,6,7)/t27-,28+;/m1./s1
InChIKeyDXDIYCATUIDVDL-CNORLSDQSA-N
MW529.60 g/mol
LogP6.23
Rot. Bonds9

About (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid

(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 67542836) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 g/mol. Its IUPAC name is (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID67542836
Molecular FormulaC30H34F3NO4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCOCCCc1ccccc1CO[C@H]1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO2.C2HF3O2/c1-30-18-8-15-23-11-5-6-12-26(23)21-31-28-20-29-17-16-27(28)25-14-7-13-24(19-25)22-9-3-2-4-10-22;3-2(4,5)1(6)7/h2-7,9-14,19,27-29H,8,15-18,20-21H2,1H3;(H,6,7)/t27-,28+;/m1./s1
InChIKeyDXDIYCATUIDVDL-CNORLSDQSA-N
XLogP6.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.23
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 (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid (CID 67542836) is (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid is COCCCc1ccccc1CO[C@H]1CNCC[C@@H]1c1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is DXDIYCATUIDVDL-CNORLSDQSA-N. The full InChI is InChI=1S/C28H33NO2.C2HF3O2/c1-30-18-8-15-23-11-5-6-12-26(23)21-31-28-20-29-17-16-27(28)25-14-7-13-24(19-25)22-9-3-2-4-10-22;3-2(4,5)1(6)7/h2-7,9-14,19,27-29H,8,15-18,20-21H2,1H3;(H,6,7)/t27-,28+;/m1./s1.
What are the key properties of (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid?
(3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[2-(3-methoxypropyl)phenyl]methoxy]-4-(3-phenylphenyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).