4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C31H42Cl2FN3O3S — CID 154690006

IUPAC4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCCNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H42Cl2FN3O3S/c1-22(30-26(32)14-15-27(34)31(30)33)36-17-8-6-4-5-7-9-18-41-28-12-10-11-23(20-38)25(28)19-37(3)24(21-39)13-16-29(40)35-2/h10-12,14-15,20-22,24,36H,4-9,13,16-19H2,1-3H3,(H,35,40)
InChIKeyZFEYLEAGJVMCHT-UHFFFAOYSA-N
MW626.67 g/mol
LogP7.25
Rot. Bonds20

About 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 154690006) has the molecular formula C31H42Cl2FN3O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID154690006
Molecular FormulaC31H42Cl2FN3O3S
Molecular Weight626.67 g/mol
Exact Mass625.23
IUPAC Name4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCCNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H42Cl2FN3O3S/c1-22(30-26(32)14-15-27(34)31(30)33)36-17-8-6-4-5-7-9-18-41-28-12-10-11-23(20-38)25(28)19-37(3)24(21-39)13-16-29(40)35-2/h10-12,14-15,20-22,24,36H,4-9,13,16-19H2,1-3H3,(H,35,40)
InChIKeyZFEYLEAGJVMCHT-UHFFFAOYSA-N
XLogP7.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 154690006) is 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCCNC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is ZFEYLEAGJVMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2FN3O3S/c1-22(30-26(32)14-15-27(34)31(30)33)36-17-8-6-4-5-7-9-18-41-28-12-10-11-23(20-38)25(28)19-37(3)24(21-39)13-16-29(40)35-2/h10-12,14-15,20-22,24,36H,4-9,13,16-19H2,1-3H3,(H,35,40).
What are the key properties of 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 626.67 g/mol, XLogP of 7.25, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 154690006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).