1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride

C35H39ClF2N2O3 — CID 70120681

IUPAC1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride
SMILESCC1CN(Cc2ccccc2)CCC1(O)c1c(F)ccc2ccoc12.C[C@@H]1CNCC[C@H]1c1c(F)ccc2ccoc12.Cl
InChIInChI=1S/C21H22FNO2.C14H16FNO.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)11-10-21(15,24)19-18(22)8-7-17-9-12-25-20(17)19;1-9-8-16-6-4-11(9)13-12(15)3-2-10-5-7-17-14(10)13;/h2-9,12,15,24H,10-11,13-14H2,1H3;2-3,5,7,9,11,16H,4,6,8H2,1H3;1H/t;9-,11-;/m.1./s1
InChIKeyYUJHUJCWCGDOJT-MITSFYNNSA-N
MW609.16 g/mol
LogP8.01
Rot. Bonds4

About 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride

1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride (PubChem CID 70120681) has the molecular formula C35H39ClF2N2O3 and a molecular weight of 609.16 g/mol. Its IUPAC name is 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride
PubChem CID70120681
Molecular FormulaC35H39ClF2N2O3
Molecular Weight609.16 g/mol
Exact Mass608.26
IUPAC Name1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride
SMILESCC1CN(Cc2ccccc2)CCC1(O)c1c(F)ccc2ccoc12.C[C@@H]1CNCC[C@H]1c1c(F)ccc2ccoc12.Cl
InChIInChI=1S/C21H22FNO2.C14H16FNO.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)11-10-21(15,24)19-18(22)8-7-17-9-12-25-20(17)19;1-9-8-16-6-4-11(9)13-12(15)3-2-10-5-7-17-14(10)13;/h2-9,12,15,24H,10-11,13-14H2,1H3;2-3,5,7,9,11,16H,4,6,8H2,1H3;1H/t;9-,11-;/m.1./s1
InChIKeyYUJHUJCWCGDOJT-MITSFYNNSA-N
XLogP8.01
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.16
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride (CID 70120681) is 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride is CC1CN(Cc2ccccc2)CCC1(O)c1c(F)ccc2ccoc12.C[C@@H]1CNCC[C@H]1c1c(F)ccc2ccoc12.Cl.
What is the InChIKey of 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride?
The InChIKey is YUJHUJCWCGDOJT-MITSFYNNSA-N. The full InChI is InChI=1S/C21H22FNO2.C14H16FNO.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)11-10-21(15,24)19-18(22)8-7-17-9-12-25-20(17)19;1-9-8-16-6-4-11(9)13-12(15)3-2-10-5-7-17-14(10)13;/h2-9,12,15,24H,10-11,13-14H2,1H3;2-3,5,7,9,11,16H,4,6,8H2,1H3;1H/t;9-,11-;/m.1./s1.
What are the key properties of 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride?
1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride has a molecular weight of 609.16 g/mol, XLogP of 8.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidin-4-ol;(3S,4R)-4-(6-fluoro-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride is sourced from PubChem (CID 70120681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).