(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride

C26H37ClFNO — CID 67842256

IUPAC(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C26H36FNO.ClH/c1-5-6-16-28-17-15-25(20-7-11-23(27)12-8-20)21(18-28)19-29-24-13-9-22(10-14-24)26(2,3)4;/h7-14,21,25H,5-6,15-19H2,1-4H3;1H/t21-,25-;/m1./s1
InChIKeyJQIWKTDJPQXONP-UPWLLONGSA-N
MW434.04 g/mol
LogP6.83
Rot. Bonds7

About (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride

(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride (PubChem CID 67842256) has the molecular formula C26H37ClFNO and a molecular weight of 434.04 g/mol. Its IUPAC name is (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
PubChem CID67842256
Molecular FormulaC26H37ClFNO
Molecular Weight434.04 g/mol
Exact Mass433.25
IUPAC Name(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C26H36FNO.ClH/c1-5-6-16-28-17-15-25(20-7-11-23(27)12-8-20)21(18-28)19-29-24-13-9-22(10-14-24)26(2,3)4;/h7-14,21,25H,5-6,15-19H2,1-4H3;1H/t21-,25-;/m1./s1
InChIKeyJQIWKTDJPQXONP-UPWLLONGSA-N
XLogP6.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.04
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The IUPAC name of (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride (CID 67842256) is (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride.
What is the SMILES notation for (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The canonical SMILES for (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride is CCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc(C(C)(C)C)cc2)C1.Cl.
What is the InChIKey of (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
The InChIKey is JQIWKTDJPQXONP-UPWLLONGSA-N. The full InChI is InChI=1S/C26H36FNO.ClH/c1-5-6-16-28-17-15-25(20-7-11-23(27)12-8-20)21(18-28)19-29-24-13-9-22(10-14-24)26(2,3)4;/h7-14,21,25H,5-6,15-19H2,1-4H3;1H/t21-,25-;/m1./s1.
What are the key properties of (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride?
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride has a molecular weight of 434.04 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride is sourced from PubChem (CID 67842256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).