2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

C21H15F2N5O3 — CID 133310291

IUPAC2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H15F2N5O3/c22-17-3-1-13(9-18(17)23)21(29)27-7-5-26(6-8-27)20-10-14(12-24)16-11-15(28(30)31)2-4-19(16)25-20/h1-4,9-11H,5-8H2
InChIKeyQNMQTZHLRKBSSK-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.26
Rot. Bonds3

About 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133310291) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133310291
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H15F2N5O3/c22-17-3-1-13(9-18(17)23)21(29)27-7-5-26(6-8-27)20-10-14(12-24)16-11-15(28(30)31)2-4-19(16)25-20/h1-4,9-11H,5-8H2
InChIKeyQNMQTZHLRKBSSK-UHFFFAOYSA-N
XLogP3.26
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133324778
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133310291) is 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is QNMQTZHLRKBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c22-17-3-1-13(9-18(17)23)21(29)27-7-5-26(6-8-27)20-10-14(12-24)16-11-15(28(30)31)2-4-19(16)25-20/h1-4,9-11H,5-8H2.
What are the key properties of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 423.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).