tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate

C37H46F3N5O4S3 — CID 170584672

About tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 170584672) has the molecular formula C37H46F3N5O4S3 and a molecular weight of 778.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 170584672
• Molecular Formula: C37H46F3N5O4S3
• Molecular Weight: 778.00 g/mol
• Exact Mass: 777.27
• IUPAC Name: tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(SC(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C37H46F3N5O4S3/c1-36(2,3)49-35(47)45-19-17-44(18-20-45)29-11-9-27(10-12-29)34(46)42-52-31-13-14-32(33(25-31)51-37(38,39)40)41-28(15-16-43-21-23-48-24-22-43)26-50-30-7-5-4-6-8-30/h4-14,25,28,41H,15-24,26H2,1-3H3,(H,42,46)
• InChIKey: YQYFUBYGRKHNKQ-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 170584672) is tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCOCC4)CSc4ccccc4)c(SC(F)(F)F)c3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?

The InChIKey is YQYFUBYGRKHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N5O4S3/c1-36(2,3)49-35(47)45-19-17-44(18-20-45)29-11-9-27(10-12-29)34(46)42-52-31-13-14-32(33(25-31)51-37(38,39)40)41-28(15-16-43-21-23-48-24-22-43)26-50-30-7-5-4-6-8-30/h4-14,25,28,41H,15-24,26H2,1-3H3,(H,42,46).

What are the key properties of tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 778.00 g/mol, XLogP of 8.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).