4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline

C47H55ClF3N5O3S2 — CID 178102101

About 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline

4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 178102101) has the molecular formula C47H55ClF3N5O3S2 and a molecular weight of 894.57 g/mol. Its IUPAC name is 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
• PubChem CID: 178102101
• Molecular Formula: C47H55ClF3N5O3S2
• Molecular Weight: 894.57 g/mol
• Exact Mass: 893.34
• IUPAC Name: 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
• SMILES: O=S(=O)(c1cc(Cc2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC5(CNC5)C4)CC3)cc2)ccc1NC(CCN1CCOCC1)CSc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C47H55ClF3N5O3S2/c48-39-11-9-37(10-12-39)43-16-18-46(33-52-34-46)30-38(43)31-55-20-22-56(23-21-55)41-13-6-35(7-14-41)28-36-8-15-44(45(29-36)61(57,58)47(49,50)51)53-40(17-19-54-24-26-59-27-25-54)32-60-42-4-2-1-3-5-42/h1-15,29,40,52-53H,16-28,30-34H2
• InChIKey: LRPGKVIGPICBRJ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.57
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?

The IUPAC name of 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (CID 178102101) is 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.

What is the SMILES notation for 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?

The canonical SMILES for 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1cc(Cc2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC5(CNC5)C4)CC3)cc2)ccc1NC(CCN1CCOCC1)CSc1ccccc1)C(F)(F)F.

What is the InChIKey of 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?

The InChIKey is LRPGKVIGPICBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClF3N5O3S2/c48-39-11-9-37(10-12-39)43-16-18-46(33-52-34-46)30-38(43)31-55-20-22-56(23-21-55)41-13-6-35(7-14-41)28-36-8-15-44(45(29-36)61(57,58)47(49,50)51)53-40(17-19-54-24-26-59-27-25-54)32-60-42-4-2-1-3-5-42/h1-15,29,40,52-53H,16-28,30-34H2.

What are the key properties of 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?

4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 894.57 g/mol, XLogP of 8.87, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 178102101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).