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

C34H42Cl3FN4O2S — CID 174207567

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

(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 174207567) has the molecular formula C34H42Cl3FN4O2S and a molecular weight of 696.16 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
• PubChem CID: 174207567
• Molecular Formula: C34H42Cl3FN4O2S
• Molecular Weight: 696.16 g/mol
• Exact Mass: 694.21
• IUPAC Name: (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-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@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.Cl
• InChI: InChI=1S/C34H41Cl2FN4O2S.ClH/c1-2-44-32-21-29(37)5-3-25(32)22-40-13-15-41(16-14-40)34(43)33(38)23-7-10-39(11-8-23)12-9-24-17-27(35)4-6-31(24)26-18-28(36)20-30(42)19-26;/h3-6,17-21,23,33,42H,2,7-16,22,38H2,1H3;1H/t33-;/m1./s1
• InChIKey: CQFJIKWMGGVRFA-MGDILKBHSA-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 (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?

The IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride (CID 174207567) is (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?

The canonical SMILES for (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-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@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.Cl.

What is the InChIKey of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?

The InChIKey is CQFJIKWMGGVRFA-MGDILKBHSA-N. The full InChI is InChI=1S/C34H41Cl2FN4O2S.ClH/c1-2-44-32-21-29(37)5-3-25(32)22-40-13-15-41(16-14-40)34(43)33(38)23-7-10-39(11-8-23)12-9-24-17-27(35)4-6-31(24)26-18-28(36)20-30(42)19-26;/h3-6,17-21,23,33,42H,2,7-16,22,38H2,1H3;1H/t33-;/m1./s1.

What are the key properties of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride?

(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-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 (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 174207567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).