[4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone

C55H68ClF3N6O4S2 — CID 178102180

About [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone

[4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone (PubChem CID 178102180) has the molecular formula C55H68ClF3N6O4S2 and a molecular weight of 1033.77 g/mol. Its IUPAC name is [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
• PubChem CID: 178102180
• Molecular Formula: C55H68ClF3N6O4S2
• Molecular Weight: 1033.77 g/mol
• Exact Mass: 1032.44
• IUPAC Name: [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
• SMILES: O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCN(CC5CCNCC5)CC4)C3)CC2)cc1)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1
• InChI: InChI=1S/C55H68ClF3N6O4S2/c56-46-11-6-42(7-12-46)50-16-20-54(21-26-63(27-22-54)38-41-17-23-60-24-18-41)37-45(50)39-64-28-30-65(31-29-64)48-13-8-43(9-14-48)53(66)44-10-15-51(52(36-44)68-69-71-55(57,58)59)61-47(19-25-62-32-34-67-35-33-62)40-70-49-4-2-1-3-5-49/h1-15,36,41,47,60-61H,16-35,37-40H2
• InChIKey: SBKLVQNJRIVPOI-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.77
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The IUPAC name of [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone (CID 178102180) is [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone.

What is the SMILES notation for [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The canonical SMILES for [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone is O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCN(CC5CCNCC5)CC4)C3)CC2)cc1)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1.

What is the InChIKey of [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The InChIKey is SBKLVQNJRIVPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68ClF3N6O4S2/c56-46-11-6-42(7-12-46)50-16-20-54(21-26-63(27-22-54)38-41-17-23-60-24-18-41)37-45(50)39-64-28-30-65(31-29-64)48-13-8-43(9-14-48)53(66)44-10-15-51(52(36-44)68-69-71-55(57,58)59)61-47(19-25-62-32-34-67-35-33-62)40-70-49-4-2-1-3-5-49/h1-15,36,41,47,60-61H,16-35,37-40H2.

What are the key properties of [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

[4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone has a molecular weight of 1033.77 g/mol, XLogP of 11.19, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone is sourced from PubChem (CID 178102180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).