2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

C29H26ClF3N4O2S — CID 3043250

About 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate (PubChem CID 3043250) has the molecular formula C29H26ClF3N4O2S and a molecular weight of 587.07 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate.

Molecular Properties

• Compound Name: 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
• PubChem CID: 3043250
• Molecular Formula: C29H26ClF3N4O2S
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.14
• IUPAC Name: 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
• SMILES: O=C(OCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C29H26ClF3N4O2S/c30-20-8-9-23-26(10-11-34-27(23)18-20)35-25-7-2-1-6-24(25)28(38)39-17-16-36-12-14-37(15-13-36)21-4-3-5-22(19-21)40-29(31,32)33/h1-11,18-19H,12-17H2,(H,34,35)
• InChIKey: UCKXYPLEJSZYDX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate?

The IUPAC name of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate (CID 3043250) is 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate.

What is the SMILES notation for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate?

The canonical SMILES for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate is O=C(OCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(Cl)ccc12.

What is the InChIKey of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate?

The InChIKey is UCKXYPLEJSZYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2S/c30-20-8-9-23-26(10-11-34-27(23)18-20)35-25-7-2-1-6-24(25)28(38)39-17-16-36-12-14-37(15-13-36)21-4-3-5-22(19-21)40-29(31,32)33/h1-11,18-19H,12-17H2,(H,34,35).

What are the key properties of 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate?

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate has a molecular weight of 587.07 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 3043250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).