2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide

C23H22FN5O3 — CID 42857384

IUPAC2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1ccccc1F
InChIInChI=1S/C23H22FN5O3/c24-21-4-2-1-3-20(21)23(30)26-18-7-10-22(25-15-18)28-13-11-27(12-14-28)16-17-5-8-19(9-6-17)29(31)32/h1-10,15H,11-14,16H2,(H,26,30)
InChIKeyYDNCIDVJMHKTFF-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.70
Rot. Bonds6

About 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide

2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 42857384) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID42857384
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1ccccc1F
InChIInChI=1S/C23H22FN5O3/c24-21-4-2-1-3-20(21)23(30)26-18-7-10-22(25-15-18)28-13-11-27(12-14-28)16-17-5-8-19(9-6-17)29(31)32/h1-10,15H,11-14,16H2,(H,26,30)
InChIKeyYDNCIDVJMHKTFF-UHFFFAOYSA-N
XLogP3.70
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
2-fluoro-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857382
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574
2-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014414
2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 113015459
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857471
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide (CID 42857384) is 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is YDNCIDVJMHKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-21-4-2-1-3-20(21)23(30)26-18-7-10-22(25-15-18)28-13-11-27(12-14-28)16-17-5-8-19(9-6-17)29(31)32/h1-10,15H,11-14,16H2,(H,26,30).
What are the key properties of 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 435.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42857384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).