N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C22H27FN6O4 — CID 23153130

IUPACN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc([N+](=O)[O-])cc4F)ccn3)CC2)CC1
InChIInChI=1S/C22H27FN6O4/c1-26-10-12-27(13-11-26)16-5-8-28(9-6-16)22(30)25-21-15-18(4-7-24-21)33-20-3-2-17(29(31)32)14-19(20)23/h2-4,7,14-16H,5-6,8-13H2,1H3,(H,24,25,30)
InChIKeyZMMWBKFIXLYKFQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.16
Rot. Bonds5

About N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 23153130) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID23153130
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC NameN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc([N+](=O)[O-])cc4F)ccn3)CC2)CC1
InChIInChI=1S/C22H27FN6O4/c1-26-10-12-27(13-11-26)16-5-8-28(9-6-16)22(30)25-21-15-18(4-7-24-21)33-20-3-2-17(29(31)32)14-19(20)23/h2-4,7,14-16H,5-6,8-13H2,1H3,(H,24,25,30)
InChIKeyZMMWBKFIXLYKFQ-UHFFFAOYSA-N
XLogP3.16
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 23153130) is N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc([N+](=O)[O-])cc4F)ccn3)CC2)CC1.
What is the InChIKey of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is ZMMWBKFIXLYKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-26-10-12-27(13-11-26)16-5-8-28(9-6-16)22(30)25-21-15-18(4-7-24-21)33-20-3-2-17(29(31)32)14-19(20)23/h2-4,7,14-16H,5-6,8-13H2,1H3,(H,24,25,30).
What are the key properties of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23153130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).