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2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride

C34H42Cl3FN4O2S — CID 174211011

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1.Cl
InChIInChI=1S/C34H41Cl2FN4O2S.ClH/c1-2-44-31-21-27(37)8-6-25(31)22-40-16-18-41(19-17-40)34(43)33(38)23-10-13-39(14-11-23)15-12-24-20-26(35)7-9-28(24)29-4-3-5-30(42)32(29)36;/h3-9,20-21,23,33,42H,2,10-19,22,38H2,1H3;1H
InChIKeyRTJGWIIEMUQJMI-UHFFFAOYSA-N
MW696.16 g/mol
LogP6.97
Rot. Bonds10

About 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride

2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 174211011) has the molecular formula C34H42Cl3FN4O2S and a molecular weight of 696.16 g/mol. Its IUPAC name is 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID174211011
Molecular FormulaC34H42Cl3FN4O2S
Molecular Weight696.16 g/mol
Exact Mass694.21
IUPAC Name2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1.Cl
InChIInChI=1S/C34H41Cl2FN4O2S.ClH/c1-2-44-31-21-27(37)8-6-25(31)22-40-16-18-41(19-17-40)34(43)33(38)23-10-13-39(14-11-23)15-12-24-20-26(35)7-9-28(24)29-4-3-5-30(42)32(29)36;/h3-9,20-21,23,33,42H,2,10-19,22,38H2,1H3;1H
InChIKeyRTJGWIIEMUQJMI-UHFFFAOYSA-N
XLogP6.97
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.16
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (CID 174211011) is 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride is CCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1.Cl.
What is the InChIKey of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is RTJGWIIEMUQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2FN4O2S.ClH/c1-2-44-31-21-27(37)8-6-25(31)22-40-16-18-41(19-17-40)34(43)33(38)23-10-13-39(14-11-23)15-12-24-20-26(35)7-9-28(24)29-4-3-5-30(42)32(29)36;/h3-9,20-21,23,33,42H,2,10-19,22,38H2,1H3;1H.
What are the key properties of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 696.16 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 174211011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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