[4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone

C54H66ClF3N6O4S2 — CID 178102113

About [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone

[4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone (PubChem CID 178102113) has the molecular formula C54H66ClF3N6O4S2 and a molecular weight of 1019.74 g/mol. Its IUPAC name is [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
• PubChem CID: 178102113
• Molecular Formula: C54H66ClF3N6O4S2
• Molecular Weight: 1019.74 g/mol
• Exact Mass: 1018.42
• IUPAC Name: [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
• SMILES: O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(C3)CN(CC3CCNCC3)C4)CC2)cc1)c1ccc(NC(CCN2CCCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1
• InChI: InChI=1S/C54H66ClF3N6O4S2/c55-45-12-7-41(8-13-45)49-17-21-53(38-63(39-53)35-40-18-22-59-23-19-40)34-44(49)36-62-26-28-64(29-27-62)47-14-9-42(10-15-47)52(65)43-11-16-50(51(33-43)67-68-70-54(56,57)58)60-46(37-69-48-5-2-1-3-6-48)20-25-61-24-4-31-66-32-30-61/h1-3,5-16,33,40,46,59-60H,4,17-32,34-39H2
• InChIKey: XJNULTPTGNDSJD-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.74
LogP ≤ 5	10.80
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-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The IUPAC name of [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone (CID 178102113) is [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone.

What is the SMILES notation for [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The canonical SMILES for [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone is O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(C3)CN(CC3CCNCC3)C4)CC2)cc1)c1ccc(NC(CCN2CCCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1.

What is the InChIKey of [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

The InChIKey is XJNULTPTGNDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66ClF3N6O4S2/c55-45-12-7-41(8-13-45)49-17-21-53(38-63(39-53)35-40-18-22-59-23-19-40)34-44(49)36-62-26-28-64(29-27-62)47-14-9-42(10-15-47)52(65)43-11-16-50(51(33-43)67-68-70-54(56,57)58)60-46(37-69-48-5-2-1-3-6-48)20-25-61-24-4-31-66-32-30-61/h1-3,5-16,33,40,46,59-60H,4,17-32,34-39H2.

What are the key properties of [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone?

[4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone has a molecular weight of 1019.74 g/mol, XLogP of 10.80, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone is sourced from PubChem (CID 178102113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).