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

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 Name: 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
• Molecular Formula: C34H42Cl3FN4O2S
• Molecular Weight: 696.16 g/mol
• Exact Mass: 694.21
• IUPAC Name: 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
• SMILES: CCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1.Cl
• InChI: 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
• InChIKey: RTJGWIIEMUQJMI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.16
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).