4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C34H42FN5O3 — CID 167279969

IUPAC4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C#CCCCCCCN2CCN(c3ccc(C#N)cc3F)CC2)cccc1C=O
InChIInChI=1S/C34H42FN5O3/c1-37-34(43)16-14-30(26-42)38(2)24-31-28(11-9-12-29(31)25-41)10-7-5-3-4-6-8-17-39-18-20-40(21-19-39)33-15-13-27(23-36)22-32(33)35/h9,11-13,15,22,25-26,30H,3-6,8,14,16-21,24H2,1-2H3,(H,37,43)
InChIKeyHDHRBWJGFHCYNK-UHFFFAOYSA-N
MW587.74 g/mol
LogP4.16
Rot. Bonds15

About 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 167279969) has the molecular formula C34H42FN5O3 and a molecular weight of 587.74 g/mol. Its IUPAC name is 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID167279969
Molecular FormulaC34H42FN5O3
Molecular Weight587.74 g/mol
Exact Mass587.33
IUPAC Name4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C#CCCCCCCN2CCN(c3ccc(C#N)cc3F)CC2)cccc1C=O
InChIInChI=1S/C34H42FN5O3/c1-37-34(43)16-14-30(26-42)38(2)24-31-28(11-9-12-29(31)25-41)10-7-5-3-4-6-8-17-39-18-20-40(21-19-39)33-15-13-27(23-36)22-32(33)35/h9,11-13,15,22,25-26,30H,3-6,8,14,16-21,24H2,1-2H3,(H,37,43)
InChIKeyHDHRBWJGFHCYNK-UHFFFAOYSA-N
XLogP4.16
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 167279969) is 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1c(C#CCCCCCCN2CCN(c3ccc(C#N)cc3F)CC2)cccc1C=O.
What is the InChIKey of 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is HDHRBWJGFHCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O3/c1-37-34(43)16-14-30(26-42)38(2)24-31-28(11-9-12-29(31)25-41)10-7-5-3-4-6-8-17-39-18-20-40(21-19-39)33-15-13-27(23-36)22-32(33)35/h9,11-13,15,22,25-26,30H,3-6,8,14,16-21,24H2,1-2H3,(H,37,43).
What are the key properties of 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 587.74 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167279969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).