N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C22H27FN6O4 — CID 23153163

IUPACN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc([N+](=O)[O-])cc4F)ccn3)CC2)CC1
InChIInChI=1S/C22H27FN6O4/c1-26-8-5-16(6-9-26)27-10-12-28(13-11-27)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)
InChIKeyPLKUYBPQOPHWRJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.16
Rot. Bonds5

About N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 23153163) 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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID23153163
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC NameN-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc([N+](=O)[O-])cc4F)ccn3)CC2)CC1
InChIInChI=1S/C22H27FN6O4/c1-26-8-5-16(6-9-26)27-10-12-28(13-11-27)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)
InChIKeyPLKUYBPQOPHWRJ-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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Related Compounds

N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 86602173
N-[4-(3-fluorophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 141315174
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
N-[4-(2-fluoro-4-nitrosophenoxy)-2-pyridinyl]pyrrolidine-1-carboxamide
CID 89003451
N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23152968
N-[4-[[2-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamate
CID 23153186
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-N-methylcyclopropanecarboxamide
CID 90020028
N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
CID 131730212
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 91301177
1-N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrochloride
CID 67135964

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 23153163) is N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CN1CCC(N2CCN(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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is PLKUYBPQOPHWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-26-8-5-16(6-9-26)27-10-12-28(13-11-27)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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 23153163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).