4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine

C27H29ClFNO2 — CID 142939126

IUPAC4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine
SMILESCc1ccc(COC2CNCCC2(OCc2cccc(F)c2)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H29ClFNO2/c1-19-6-7-22(14-20(19)2)17-31-26-16-30-13-12-27(26,23-8-10-24(28)11-9-23)32-18-21-4-3-5-25(29)15-21/h3-11,14-15,26,30H,12-13,16-18H2,1-2H3
InChIKeyQMXZWOFYJSGCCE-UHFFFAOYSA-N
MW453.99 g/mol
LogP6.09
Rot. Bonds7

About 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine

4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine (PubChem CID 142939126) has the molecular formula C27H29ClFNO2 and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine
PubChem CID142939126
Molecular FormulaC27H29ClFNO2
Molecular Weight453.99 g/mol
Exact Mass453.19
IUPAC Name4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine
SMILESCc1ccc(COC2CNCCC2(OCc2cccc(F)c2)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H29ClFNO2/c1-19-6-7-22(14-20(19)2)17-31-26-16-30-13-12-27(26,23-8-10-24(28)11-9-23)32-18-21-4-3-5-25(29)15-21/h3-11,14-15,26,30H,12-13,16-18H2,1-2H3
InChIKeyQMXZWOFYJSGCCE-UHFFFAOYSA-N
XLogP6.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine (CID 142939126) is 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine is Cc1ccc(COC2CNCCC2(OCc2cccc(F)c2)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine?
The InChIKey is QMXZWOFYJSGCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO2/c1-19-6-7-22(14-20(19)2)17-31-26-16-30-13-12-27(26,23-8-10-24(28)11-9-23)32-18-21-4-3-5-25(29)15-21/h3-11,14-15,26,30H,12-13,16-18H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine?
4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine has a molecular weight of 453.99 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)methoxy]-4-[(3-fluorophenyl)methoxy]piperidine is sourced from PubChem (CID 142939126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).