2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial

C32H44FN3O3S — CID 166921225

IUPAC2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCCN1CCN(c2ccc(F)cc2)CC1)C(C=O)CCC=O
InChIInChI=1S/C32H44FN3O3S/c1-34(30(26-39)11-9-22-37)24-31-27(25-38)10-8-12-32(31)40-23-7-5-3-2-4-6-17-35-18-20-36(21-19-35)29-15-13-28(33)14-16-29/h8,10,12-16,22,25-26,30H,2-7,9,11,17-21,23-24H2,1H3
InChIKeyHRSGZWGAXJHZNM-UHFFFAOYSA-N
MW569.79 g/mol
LogP5.87
Rot. Bonds19

About 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial

2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial (PubChem CID 166921225) has the molecular formula C32H44FN3O3S and a molecular weight of 569.79 g/mol. Its IUPAC name is 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
PubChem CID166921225
Molecular FormulaC32H44FN3O3S
Molecular Weight569.79 g/mol
Exact Mass569.31
IUPAC Name2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCCN1CCN(c2ccc(F)cc2)CC1)C(C=O)CCC=O
InChIInChI=1S/C32H44FN3O3S/c1-34(30(26-39)11-9-22-37)24-31-27(25-38)10-8-12-32(31)40-23-7-5-3-2-4-6-17-35-18-20-36(21-19-35)29-15-13-28(33)14-16-29/h8,10,12-16,22,25-26,30H,2-7,9,11,17-21,23-24H2,1H3
InChIKeyHRSGZWGAXJHZNM-UHFFFAOYSA-N
XLogP5.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
CID 166921342
4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154690006
4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 167279969
2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial
CID 156882448
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
4-[[2-formyl-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154670775

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial?
The IUPAC name of 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial (CID 166921225) is 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial.
What is the SMILES notation for 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial?
The canonical SMILES for 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial is CN(Cc1c(C=O)cccc1SCCCCCCCCN1CCN(c2ccc(F)cc2)CC1)C(C=O)CCC=O.
What is the InChIKey of 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial?
The InChIKey is HRSGZWGAXJHZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O3S/c1-34(30(26-39)11-9-22-37)24-31-27(25-38)10-8-12-32(31)40-23-7-5-3-2-4-6-17-35-18-20-36(21-19-35)29-15-13-28(33)14-16-29/h8,10,12-16,22,25-26,30H,2-7,9,11,17-21,23-24H2,1H3.
What are the key properties of 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial?
2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial has a molecular weight of 569.79 g/mol, XLogP of 5.87, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial is sourced from PubChem (CID 166921225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).