4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione

C68H87ClF4N10O6S3 — CID 177140587

IUPAC4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione
SMILESC/C(CN1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCCOCC4)CSc4ccccc4)c(OOSC(F)(F)F)c3)cc2)CC1)=C(\CCCCN1CCC(CN2CCN(c3cc(N)ccc3F)CC2)CC1)c1ccc(Cl)cc1.O=C1CCCC(=O)N1
InChIInChI=1S/C63H80ClF4N9O4S3.C5H7NO2/c1-47(57(49-11-15-51(64)16-12-49)10-5-6-26-72-28-23-48(24-29-72)45-75-33-37-77(38-34-75)60-42-52(69)17-21-58(60)65)44-74-31-35-76(36-32-74)54-18-13-50(14-19-54)62(78)71-83-56-20-22-59(61(43-56)80-81-84-63(66,67)68)70-53(46-82-55-8-3-2-4-9-55)25-30-73-27-7-40-79-41-39-73;7-4-2-1-3-5(8)6-4/h2-4,8-9,11-22,42-43,48,53,70H,5-7,10,23-41,44-46,69H2,1H3,(H,71,78);1-3H2,(H,6,7,8)/b57-47-;
InChIKeyTYVYIKXTJMDNDV-FAHMSRQZSA-N
MW1348.15 g/mol
LogP12.78
Rot. Bonds26

About 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione

4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione (PubChem CID 177140587) has the molecular formula C68H87ClF4N10O6S3 and a molecular weight of 1348.15 g/mol. Its IUPAC name is 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione.

Molecular Properties

Compound Name4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione
PubChem CID177140587
Molecular FormulaC68H87ClF4N10O6S3
Molecular Weight1348.15 g/mol
Exact Mass1346.56
IUPAC Name4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione
SMILESC/C(CN1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCCOCC4)CSc4ccccc4)c(OOSC(F)(F)F)c3)cc2)CC1)=C(\CCCCN1CCC(CN2CCN(c3cc(N)ccc3F)CC2)CC1)c1ccc(Cl)cc1.O=C1CCCC(=O)N1
InChIInChI=1S/C63H80ClF4N9O4S3.C5H7NO2/c1-47(57(49-11-15-51(64)16-12-49)10-5-6-26-72-28-23-48(24-29-72)45-75-33-37-77(38-34-75)60-42-52(69)17-21-58(60)65)44-74-31-35-76(36-32-74)54-18-13-50(14-19-54)62(78)71-83-56-20-22-59(61(43-56)80-81-84-63(66,67)68)70-53(46-82-55-8-3-2-4-9-55)25-30-73-27-7-40-79-41-39-73;7-4-2-1-3-5(8)6-4/h2-4,8-9,11-22,42-43,48,53,70H,5-7,10,23-41,44-46,69H2,1H3,(H,71,78);1-3H2,(H,6,7,8)/b57-47-;
InChIKeyTYVYIKXTJMDNDV-FAHMSRQZSA-N
XLogP12.78
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.15
LogP ≤ 512.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione with MolForge

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Related Compounds

[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
[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
N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 177140700
CID 178102179
CID 178102179
tert-butyl 4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 170584672
4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 177140574
4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 177140589
4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 178102209
4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325258
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide
CID 170584252
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657
4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 174010538

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione?
The IUPAC name of 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione (CID 177140587) is 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione.
What is the SMILES notation for 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione?
The canonical SMILES for 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione is C/C(CN1CCN(c2ccc(C(=O)NSc3ccc(NC(CCN4CCCOCC4)CSc4ccccc4)c(OOSC(F)(F)F)c3)cc2)CC1)=C(\CCCCN1CCC(CN2CCN(c3cc(N)ccc3F)CC2)CC1)c1ccc(Cl)cc1.O=C1CCCC(=O)N1.
What is the InChIKey of 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione?
The InChIKey is TYVYIKXTJMDNDV-FAHMSRQZSA-N. The full InChI is InChI=1S/C63H80ClF4N9O4S3.C5H7NO2/c1-47(57(49-11-15-51(64)16-12-49)10-5-6-26-72-28-23-48(24-29-72)45-75-33-37-77(38-34-75)60-42-52(69)17-21-58(60)65)44-74-31-35-76(36-32-74)54-18-13-50(14-19-54)62(78)71-83-56-20-22-59(61(43-56)80-81-84-63(66,67)68)70-53(46-82-55-8-3-2-4-9-55)25-30-73-27-7-40-79-41-39-73;7-4-2-1-3-5(8)6-4/h2-4,8-9,11-22,42-43,48,53,70H,5-7,10,23-41,44-46,69H2,1H3,(H,71,78);1-3H2,(H,6,7,8)/b57-47-;.
What are the key properties of 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione?
4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione has a molecular weight of 1348.15 g/mol, XLogP of 12.78, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione is sourced from PubChem (CID 177140587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).