2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

C21H16F2N4O3 — CID 133318466

IUPAC2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H16F2N4O3/c22-14-1-4-20(18(23)10-14)30-16-5-7-26(8-6-16)21-9-13(12-24)17-11-15(27(28)29)2-3-19(17)25-21/h1-4,9-11,16H,5-8H2
InChIKeyKKAXVFKEOMDIMJ-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.34
Rot. Bonds4

About 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133318466) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133318466
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H16F2N4O3/c22-14-1-4-20(18(23)10-14)30-16-5-7-26(8-6-16)21-9-13(12-24)17-11-15(27(28)29)2-3-19(17)25-21/h1-4,9-11,16H,5-8H2
InChIKeyKKAXVFKEOMDIMJ-UHFFFAOYSA-N
XLogP4.34
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.34
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-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 86806528
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133318466) is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is KKAXVFKEOMDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c22-14-1-4-20(18(23)10-14)30-16-5-7-26(8-6-16)21-9-13(12-24)17-11-15(27(28)29)2-3-19(17)25-21/h1-4,9-11,16H,5-8H2.
What are the key properties of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 410.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).