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

C34H41ClF2N4O2S — CID 174209225

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

2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 174209225) has the molecular formula C34H41ClF2N4O2S and a molecular weight of 643.24 g/mol. Its IUPAC name is 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 174209225
• Molecular Formula: C34H41ClF2N4O2S
• Molecular Weight: 643.24 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)ccc3F)CC2)CC1
• InChI: InChI=1S/C34H41ClF2N4O2S/c1-2-44-32-20-27(36)5-3-25(32)22-40-15-17-41(18-16-40)34(43)33(38)23-9-12-39(13-10-23)14-11-24-19-26(35)4-7-29(24)30-21-28(42)6-8-31(30)37/h3-8,19-21,23,33,42H,2,9-18,22,38H2,1H3
• InChIKey: JTWQPXPLHBYHHX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.24
LogP ≤ 5	6.03
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-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 174209225) is 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCSc1cc(F)ccc1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)ccc3F)CC2)CC1.

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

The InChIKey is JTWQPXPLHBYHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClF2N4O2S/c1-2-44-32-20-27(36)5-3-25(32)22-40-15-17-41(18-16-40)34(43)33(38)23-9-12-39(13-10-23)14-11-24-19-26(35)4-7-29(24)30-21-28(42)6-8-31(30)37/h3-8,19-21,23,33,42H,2,9-18,22,38H2,1H3.

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

2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 643.24 g/mol, XLogP of 6.03, 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-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174209225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).