(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride

C23H28BrClFNO3 — CID 18645250

IUPAC(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Br)OCO3)C1.Cl
InChIInChI=1S/C23H27BrFNO3.ClH/c1-2-3-9-26-10-8-19(16-4-6-18(25)7-5-16)17(13-26)14-27-21-12-23-22(11-20(21)24)28-15-29-23;/h4-7,11-12,17,19H,2-3,8-10,13-15H2,1H3;1H/t17-,19-;/m1./s1
InChIKeyQDKYEFSYPPIQPG-POCMBTLOSA-N
MW500.84 g/mol
LogP6.02
Rot. Bonds7

About (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride

(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride (PubChem CID 18645250) has the molecular formula C23H28BrClFNO3 and a molecular weight of 500.84 g/mol. Its IUPAC name is (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
PubChem CID18645250
Molecular FormulaC23H28BrClFNO3
Molecular Weight500.84 g/mol
Exact Mass499.09
IUPAC Name(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Br)OCO3)C1.Cl
InChIInChI=1S/C23H27BrFNO3.ClH/c1-2-3-9-26-10-8-19(16-4-6-18(25)7-5-16)17(13-26)14-27-21-12-23-22(11-20(21)24)28-15-29-23;/h4-7,11-12,17,19H,2-3,8-10,13-15H2,1H3;1H/t17-,19-;/m1./s1
InChIKeyQDKYEFSYPPIQPG-POCMBTLOSA-N
XLogP6.02
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride?
The IUPAC name of (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride (CID 18645250) is (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride.
What is the SMILES notation for (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride?
The canonical SMILES for (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride is CCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Br)OCO3)C1.Cl.
What is the InChIKey of (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride?
The InChIKey is QDKYEFSYPPIQPG-POCMBTLOSA-N. The full InChI is InChI=1S/C23H27BrFNO3.ClH/c1-2-3-9-26-10-8-19(16-4-6-18(25)7-5-16)17(13-26)14-27-21-12-23-22(11-20(21)24)28-15-29-23;/h4-7,11-12,17,19H,2-3,8-10,13-15H2,1H3;1H/t17-,19-;/m1./s1.
What are the key properties of (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride?
(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride has a molecular weight of 500.84 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride is sourced from PubChem (CID 18645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).