methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate

C24H21FN4O5 — CID 126491911

IUPACmethyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#CCCC(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H21FN4O5/c1-34-24(31)21-14-18(25)15-22(29(32)33)20(21)4-2-3-5-23(30)28-12-10-27(11-13-28)19-8-6-17(16-26)7-9-19/h6-9,14-15H,3,5,10-13H2,1H3
InChIKeySXRGYGPWHRAHIX-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.87
Rot. Bonds5

About methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate

methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate (PubChem CID 126491911) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate
PubChem CID126491911
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Namemethyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#CCCC(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H21FN4O5/c1-34-24(31)21-14-18(25)15-22(29(32)33)20(21)4-2-3-5-23(30)28-12-10-27(11-13-28)19-8-6-17(16-26)7-9-19/h6-9,14-15H,3,5,10-13H2,1H3
InChIKeySXRGYGPWHRAHIX-UHFFFAOYSA-N
XLogP2.87
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
CID 82121619
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
N-(4-cyanophenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113135063
methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
CID 1482209
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate?
The IUPAC name of methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate (CID 126491911) is methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate?
The canonical SMILES for methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate is COC(=O)c1cc(F)cc([N+](=O)[O-])c1C#CCCC(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate?
The InChIKey is SXRGYGPWHRAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-34-24(31)21-14-18(25)15-22(29(32)33)20(21)4-2-3-5-23(30)28-12-10-27(11-13-28)19-8-6-17(16-26)7-9-19/h6-9,14-15H,3,5,10-13H2,1H3.
What are the key properties of methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate?
methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate has a molecular weight of 464.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate is sourced from PubChem (CID 126491911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).