1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride

C35H39ClF2N2OS2 — CID 70124769

IUPAC1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride
SMILESCC1CN(Cc2ccccc2)CCC1(O)c1cc(F)cc2ccsc12.C[C@@H]1CNCC[C@@H]1c1cc(F)cc2ccsc12.Cl
InChIInChI=1S/C21H22FNOS.C14H16FNS.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)9-8-21(15,24)19-12-18(22)11-17-7-10-25-20(17)19;1-9-8-16-4-2-12(9)13-7-11(15)6-10-3-5-17-14(10)13;/h2-7,10-12,15,24H,8-9,13-14H2,1H3;3,5-7,9,12,16H,2,4,8H2,1H3;1H/t;9-,12+;/m.1./s1
InChIKeyQQSXQSRZWAFCQV-KCJYXFTNSA-N
MW641.29 g/mol
LogP8.95
Rot. Bonds4

About 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride

1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride (PubChem CID 70124769) has the molecular formula C35H39ClF2N2OS2 and a molecular weight of 641.29 g/mol. Its IUPAC name is 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride
PubChem CID70124769
Molecular FormulaC35H39ClF2N2OS2
Molecular Weight641.29 g/mol
Exact Mass640.22
IUPAC Name1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride
SMILESCC1CN(Cc2ccccc2)CCC1(O)c1cc(F)cc2ccsc12.C[C@@H]1CNCC[C@@H]1c1cc(F)cc2ccsc12.Cl
InChIInChI=1S/C21H22FNOS.C14H16FNS.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)9-8-21(15,24)19-12-18(22)11-17-7-10-25-20(17)19;1-9-8-16-4-2-12(9)13-7-11(15)6-10-3-5-17-14(10)13;/h2-7,10-12,15,24H,8-9,13-14H2,1H3;3,5-7,9,12,16H,2,4,8H2,1H3;1H/t;9-,12+;/m.1./s1
InChIKeyQQSXQSRZWAFCQV-KCJYXFTNSA-N
XLogP8.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.29
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
1-benzyl-3-methyl-4-(3-methylphenyl)piperidin-4-ol
CID 19095619
N-(1-benzylpyrrolidin-3-yl)pyrrolidine-3-carboxamide
CID 63005959
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 90669760
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
6-benzyl-1,2,3,4,5,7,8,8a-octahydro-2,6-naphthyridin-4a-ol
CID 83669932
(3R,4R)-4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine;hydrochloride
CID 20775576
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride (CID 70124769) is 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride is CC1CN(Cc2ccccc2)CCC1(O)c1cc(F)cc2ccsc12.C[C@@H]1CNCC[C@@H]1c1cc(F)cc2ccsc12.Cl.
What is the InChIKey of 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride?
The InChIKey is QQSXQSRZWAFCQV-KCJYXFTNSA-N. The full InChI is InChI=1S/C21H22FNOS.C14H16FNS.ClH/c1-15-13-23(14-16-5-3-2-4-6-16)9-8-21(15,24)19-12-18(22)11-17-7-10-25-20(17)19;1-9-8-16-4-2-12(9)13-7-11(15)6-10-3-5-17-14(10)13;/h2-7,10-12,15,24H,8-9,13-14H2,1H3;3,5-7,9,12,16H,2,4,8H2,1H3;1H/t;9-,12+;/m.1./s1.
What are the key properties of 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride?
1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride has a molecular weight of 641.29 g/mol, XLogP of 8.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidin-4-ol;(3S,4S)-4-(5-fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;hydrochloride is sourced from PubChem (CID 70124769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).